benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate

C18H19ClN2O2 — CID 169471613

IUPACbenzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate
SMILESCc1cc(C=CCNC(=O)OCc2ccccc2)cc(Cl)c1N
InChIInChI=1S/C18H19ClN2O2/c1-13-10-15(11-16(19)17(13)20)8-5-9-21-18(22)23-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12,20H2,1H3,(H,21,22)
InChIKeyNVYHVMONEBARMQ-UHFFFAOYSA-N
MW330.82 g/mol
LogP4.17
Rot. Bonds5

About benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate

benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate (PubChem CID 169471613) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate
PubChem CID169471613
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Namebenzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate
SMILESCc1cc(C=CCNC(=O)OCc2ccccc2)cc(Cl)c1N
InChIInChI=1S/C18H19ClN2O2/c1-13-10-15(11-16(19)17(13)20)8-5-9-21-18(22)23-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12,20H2,1H3,(H,21,22)
InChIKeyNVYHVMONEBARMQ-UHFFFAOYSA-N
XLogP4.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.17
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

benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169471693
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640
benzyl N-[3-(5-amino-2-methylphenyl)prop-2-enyl]carbamate
CID 169471314
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
benzyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169471931
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate (CID 169471613) is benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate is Cc1cc(C=CCNC(=O)OCc2ccccc2)cc(Cl)c1N.
What is the InChIKey of benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate?
The InChIKey is NVYHVMONEBARMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-13-10-15(11-16(19)17(13)20)8-5-9-21-18(22)23-12-14-6-3-2-4-7-14/h2-8,10-11H,9,12,20H2,1H3,(H,21,22).
What are the key properties of benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate has a molecular weight of 330.82 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).