1-(3-anilinophenyl)-3-chloropropane-1,2-diol

C15H16ClNO2 — CID 171863014

IUPAC1-(3-anilinophenyl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C15H16ClNO2/c16-10-14(18)15(19)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14-15,17-19H,10H2
InChIKeySOBUAJHGYNXKJO-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.06
Rot. Bonds5

About 1-(3-anilinophenyl)-3-chloropropane-1,2-diol

1-(3-anilinophenyl)-3-chloropropane-1,2-diol (PubChem CID 171863014) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 1-(3-anilinophenyl)-3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-(3-anilinophenyl)-3-chloropropane-1,2-diol
PubChem CID171863014
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name1-(3-anilinophenyl)-3-chloropropane-1,2-diol
SMILESOC(CCl)C(O)c1cccc(Nc2ccccc2)c1
InChIInChI=1S/C15H16ClNO2/c16-10-14(18)15(19)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14-15,17-19H,10H2
InChIKeySOBUAJHGYNXKJO-UHFFFAOYSA-N
XLogP3.06
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
benzyl N-[3-(3-anilinophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856903
1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
CID 171863101
3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol
CID 171862083
3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol
CID 171862449
N-[3-(4-chloro-1,2-dihydroxybutyl)phenyl]acetamide
CID 171894292
3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide
CID 171862462
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
3-(methylamino)-1-[3-(methylamino)phenyl]propane-1,2-diol
CID 171857694
3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
CID 171862004
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
CID 175904297
CID 175904297

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinophenyl)-3-chloropropane-1,2-diol?
The IUPAC name of 1-(3-anilinophenyl)-3-chloropropane-1,2-diol (CID 171863014) is 1-(3-anilinophenyl)-3-chloropropane-1,2-diol.
What is the SMILES notation for 1-(3-anilinophenyl)-3-chloropropane-1,2-diol?
The canonical SMILES for 1-(3-anilinophenyl)-3-chloropropane-1,2-diol is OC(CCl)C(O)c1cccc(Nc2ccccc2)c1.
What is the InChIKey of 1-(3-anilinophenyl)-3-chloropropane-1,2-diol?
The InChIKey is SOBUAJHGYNXKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c16-10-14(18)15(19)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14-15,17-19H,10H2.
What are the key properties of 1-(3-anilinophenyl)-3-chloropropane-1,2-diol?
1-(3-anilinophenyl)-3-chloropropane-1,2-diol has a molecular weight of 277.75 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinophenyl)-3-chloropropane-1,2-diol is sourced from PubChem (CID 171863014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).