benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate

C19H22N2O2 — CID 170493750

IUPACbenzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
SMILESCc1cccc(C=CCCNC(=O)OCc2ccccc2)c1N
InChIInChI=1S/C19H22N2O2/c1-15-8-7-12-17(18(15)20)11-5-6-13-21-19(22)23-14-16-9-3-2-4-10-16/h2-5,7-12H,6,13-14,20H2,1H3,(H,21,22)
InChIKeyBEZJQVJNWIYNQL-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.91
Rot. Bonds6

About benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate

benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate (PubChem CID 170493750) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
PubChem CID170493750
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namebenzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
SMILESCc1cccc(C=CCCNC(=O)OCc2ccccc2)c1N
InChIInChI=1S/C19H22N2O2/c1-15-8-7-12-17(18(15)20)11-5-6-13-21-19(22)23-14-16-9-3-2-4-10-16/h2-5,7-12H,6,13-14,20H2,1H3,(H,21,22)
InChIKeyBEZJQVJNWIYNQL-UHFFFAOYSA-N
XLogP3.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[4-(2-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494497
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate
CID 170493997
benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate
CID 170494348
benzyl N-[4-(2-amino-5-methyl-3-nitrophenyl)but-3-enyl]carbamate
CID 170494653
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170495136
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate (CID 170493750) is benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate is Cc1cccc(C=CCCNC(=O)OCc2ccccc2)c1N.
What is the InChIKey of benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate?
The InChIKey is BEZJQVJNWIYNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-15-8-7-12-17(18(15)20)11-5-6-13-21-19(22)23-14-16-9-3-2-4-10-16/h2-5,7-12H,6,13-14,20H2,1H3,(H,21,22).
What are the key properties of benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).