benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate

C19H22N2O2 — CID 169471640

IUPACbenzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
SMILESCc1cc(C=CCNC(=O)OCc2ccccc2)c(C)cc1N
InChIInChI=1S/C19H22N2O2/c1-14-12-18(20)15(2)11-17(14)9-6-10-21-19(22)23-13-16-7-4-3-5-8-16/h3-9,11-12H,10,13,20H2,1-2H3,(H,21,22)
InChIKeyHMQUQFRLCOUBID-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.83
Rot. Bonds5

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

benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate (PubChem CID 169471640) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
PubChem CID169471640
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namebenzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
SMILESCc1cc(C=CCNC(=O)OCc2ccccc2)c(C)cc1N
InChIInChI=1S/C19H22N2O2/c1-14-12-18(20)15(2)11-17(14)9-6-10-21-19(22)23-13-16-7-4-3-5-8-16/h3-9,11-12H,10,13,20H2,1-2H3,(H,21,22)
InChIKeyHMQUQFRLCOUBID-UHFFFAOYSA-N
XLogP3.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.83
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-(5-amino-2-methylphenyl)prop-2-enyl]carbamate
CID 169471314
benzyl N-[3-(6-methyl-1H-indazol-5-yl)prop-2-enyl]carbamate
CID 169471792
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
benzyl N-[3-(2-amino-5-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169471246
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate
CID 169471613
benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169471693
benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate
CID 169472972
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169471931
benzyl N-[3-(3-methyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169472063

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate (CID 169471640) is benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate is Cc1cc(C=CCNC(=O)OCc2ccccc2)c(C)cc1N.
What is the InChIKey of benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate?
The InChIKey is HMQUQFRLCOUBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-14-12-18(20)15(2)11-17(14)9-6-10-21-19(22)23-13-16-7-4-3-5-8-16/h3-9,11-12H,10,13,20H2,1-2H3,(H,21,22).
What are the key properties of benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 3.83, 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-2,5-dimethylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).