4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate

C15H20BrNO2 — CID 178182449

IUPAC4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCC=CC(C)(C)C)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-11-6-7-12(10-13(11)16)17-14(18)19-9-5-8-15(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18)
InChIKeyWBUDAPSCJMJYSR-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.91
Rot. Bonds3

About 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate

4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate (PubChem CID 178182449) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate.

Molecular Properties

Compound Name4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate
PubChem CID178182449
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCC=CC(C)(C)C)cc1Br
InChIInChI=1S/C15H20BrNO2/c1-11-6-7-12(10-13(11)16)17-14(18)19-9-5-8-15(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18)
InChIKeyWBUDAPSCJMJYSR-UHFFFAOYSA-N
XLogP4.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.91
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

tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
2-amino-N-(3-bromo-4-methylphenyl)-2-methylbutanamide
CID 79810570
ethyl N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]carbamate
CID 112998523
2-amino-N-(3-bromo-4-methylphenyl)propanamide
CID 63334898
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
2-(4-bromoanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 109008915
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
6-amino-N-(3-bromo-4-methylphenyl)hexanamide
CID 63334946
2-(aminomethyl)-N-(3-bromo-4-methylphenyl)-2-ethylbutanamide
CID 113308965
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699265
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate?
The IUPAC name of 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate (CID 178182449) is 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate.
What is the SMILES notation for 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate?
The canonical SMILES for 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate is Cc1ccc(NC(=O)OCC=CC(C)(C)C)cc1Br.
What is the InChIKey of 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate?
The InChIKey is WBUDAPSCJMJYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11-6-7-12(10-13(11)16)17-14(18)19-9-5-8-15(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,18).
What are the key properties of 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate?
4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate has a molecular weight of 326.23 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-enyl N-(3-bromo-4-methylphenyl)carbamate is sourced from PubChem (CID 178182449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).