ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5506376

Chemical ID:

5506376

Name [?]:

3-[2-(2,4-dichlorophenyl)ethylamino]propane-1,2-diol

SMILES [?]:

c1cc(c(cc1Cl)Cl)CCNCC(CO)O

InChi [?]:

InChI=1/C11H15Cl2NO2/c12-9-2-1-8(11(13)5-9)3-4-14-6-10(16)7-15/h1-2,5,10,14-16H,3-4,6-7H2

InChi Info:

AuxInfo=1/0/N:2,1,9,10,5,12,14,3,6,13,4,7,8,11,15,16/rA:16cCCCCCCClClCCNCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;s12;s13;s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅Cl₂NO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.26103
Area:	465.682
Solvation:	-4.381
Coulombic:	-42.7678

Bond Count [?]

All:	16
Single:	13
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	264.148
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	1.55
LogP (Chemaxon):	2.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value