benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate

C17H17ClN2O2 — CID 169471287

IUPACbenzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
SMILESNc1cc(Cl)ccc1C=CCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H17ClN2O2/c18-15-9-8-14(16(19)11-15)7-4-10-20-17(21)22-12-13-5-2-1-3-6-13/h1-9,11H,10,12,19H2,(H,20,21)
InChIKeyCKTUYFJDUWRVGX-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.86
Rot. Bonds5

About benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate

benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate (PubChem CID 169471287) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
PubChem CID169471287
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Namebenzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
SMILESNc1cc(Cl)ccc1C=CCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H17ClN2O2/c18-15-9-8-14(16(19)11-15)7-4-10-20-17(21)22-12-13-5-2-1-3-6-13/h1-9,11H,10,12,19H2,(H,20,21)
InChIKeyCKTUYFJDUWRVGX-UHFFFAOYSA-N
XLogP3.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169471693
benzyl N-[3-(4-fluoronaphthalen-1-yl)prop-2-enyl]carbamate
CID 169472312
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
benzyl N-[3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471497
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
benzyl N-[3-(2-chloro-5-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169472277
2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid
CID 169472126
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate (CID 169471287) is benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate is Nc1cc(Cl)ccc1C=CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate?
The InChIKey is CKTUYFJDUWRVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c18-15-9-8-14(16(19)11-15)7-4-10-20-17(21)22-12-13-5-2-1-3-6-13/h1-9,11H,10,12,19H2,(H,20,21).
What are the key properties of benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate has a molecular weight of 316.79 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).