ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4179593

Chemical ID:

4179593

Name [?]:

N-(4-chlorophenyl)-1-ethyl-piperidin-4-amine

SMILES [?]:

CCN1CCC(CC1)Nc2ccc(cc2)Cl

InChi [?]:

InChI=1/C13H19ClN2/c1-2-16-9-7-13(8-10-16)15-12-5-3-11(14)4-6-12/h3-6,13,15H,2,7-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,12,14,11,15,5,7,4,8,13,10,6,16,9,3/E:(3,4)(5,6)(7,8)(9,10)/rA:16nCCNCCCCCNCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;s9;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉ClN₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	9.44533
Area:	431.717
Solvation:	-1.34759
Coulombic:	-17.9663

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	238.756
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.11
LogP (Chemaxon):	2.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value