prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate

C12H14BrNO2 — CID 155887479

IUPACprop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate
SMILESC=CCOC(=O)NCc1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-3-6-16-12(15)14-8-10-5-4-9(2)11(13)7-10/h3-5,7H,1,6,8H2,2H3,(H,14,15)
InChIKeyCIKGIYAVTVQVRI-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.17
Rot. Bonds4

About prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate

prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate (PubChem CID 155887479) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate
PubChem CID155887479
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameprop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate
SMILESC=CCOC(=O)NCc1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-3-6-16-12(15)14-8-10-5-4-9(2)11(13)7-10/h3-5,7H,1,6,8H2,2H3,(H,14,15)
InChIKeyCIKGIYAVTVQVRI-UHFFFAOYSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3-amino-4-methylphenyl)methyl]carbamate
CID 58780499
prop-2-enyl N-[[4-[(prop-1-enylideneamino)methyl]phenyl]methyl]carbamate
CID 123763857
prop-2-enyl N-[2-(4-methylphenyl)ethyl]carbamate
CID 127503444
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 105401683
2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid
CID 167732051
prop-2-enyl N-[[4-[(3-amino-3-oxopropoxy)methyl]phenyl]methyl]carbamate
CID 123602498
2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115875961
N-[(4-aminophenyl)methyl]-3-bromo-4-methylbenzamide
CID 81470387
methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate
CID 115876107
4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate
CID 178182449
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate?
The IUPAC name of prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate (CID 155887479) is prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate is C=CCOC(=O)NCc1ccc(C)c(Br)c1.
What is the InChIKey of prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate?
The InChIKey is CIKGIYAVTVQVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-6-16-12(15)14-8-10-5-4-9(2)11(13)7-10/h3-5,7H,1,6,8H2,2H3,(H,14,15).
What are the key properties of prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate?
prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate has a molecular weight of 284.15 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 155887479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).