2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid

C17H19ClN2O3 — CID 69052441

IUPAC2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid
SMILESNc1ccc(CCN(C[C@@H](O)c2cccc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C17H19ClN2O3/c18-14-3-1-2-13(10-14)16(21)11-20(17(22)23)9-8-12-4-6-15(19)7-5-12/h1-7,10,16,21H,8-9,11,19H2,(H,22,23)/t16-/m1/s1
InChIKeyAAYQZEOLIVZBNX-MRXNPFEDSA-N
MW334.80 g/mol
LogP3.18
Rot. Bonds6

About 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid

2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid (PubChem CID 69052441) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid
PubChem CID69052441
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid
SMILESNc1ccc(CCN(C[C@@H](O)c2cccc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C17H19ClN2O3/c18-14-3-1-2-13(10-14)16(21)11-20(17(22)23)9-8-12-4-6-15(19)7-5-12/h1-7,10,16,21H,8-9,11,19H2,(H,22,23)/t16-/m1/s1
InChIKeyAAYQZEOLIVZBNX-MRXNPFEDSA-N
XLogP3.18
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamic acid
CID 69053548
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-(4-formyl-2,3-dimethylphenyl)phenyl]ethyl]carbamic acid
CID 87673747
[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid
CID 91169717
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69053798
(1R)-2-[benzyl-[2-(4-bromophenyl)ethyl]amino]-1-(3-chlorophenyl)ethanol
CID 24822638
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
CID 62979290
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid?
The IUPAC name of 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid (CID 69052441) is 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid.
What is the SMILES notation for 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid?
The canonical SMILES for 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid is Nc1ccc(CCN(C[C@@H](O)c2cccc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid?
The InChIKey is AAYQZEOLIVZBNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c18-14-3-1-2-13(10-14)16(21)11-20(17(22)23)9-8-12-4-6-15(19)7-5-12/h1-7,10,16,21H,8-9,11,19H2,(H,22,23)/t16-/m1/s1.
What are the key properties of 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid?
2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid has a molecular weight of 334.80 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 69052441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).