ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4353945

Chemical ID:

4353945

Name [?]:

N-(3-dimethylamino-2-methyl-propyl)-4-iodo-benzamide

SMILES [?]:

CC(CNC(=O)c1ccc(cc1)I)CN(C)C

InChi [?]:

InChI=1/C13H19IN2O/c1-10(9-16(2)3)8-15-13(17)11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,16,17,8,12,9,11,3,14,2,7,10,5,13,4,15,6/E:(2,3)(4,5)(6,7)/rA:17cCCCNCOCCCCCCICNCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s2;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉IN₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1667
Area:	483.508
Solvation:	-1.92097
Coulombic:	-28.1302

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	346.207
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.0
LogP (Chemaxon):	2.47

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value