3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate

C13H17BrClNO2 — CID 71318242

IUPAC3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate
SMILESCCC(CC)(CBr)OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H17BrClNO2/c1-3-13(4-2,9-14)18-12(17)16-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyGLYIPZBRHXQJBI-UHFFFAOYSA-N
MW334.64 g/mol
LogP4.84
Rot. Bonds5

About 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate

3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate (PubChem CID 71318242) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate
PubChem CID71318242
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate
SMILESCCC(CC)(CBr)OC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H17BrClNO2/c1-3-13(4-2,9-14)18-12(17)16-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyGLYIPZBRHXQJBI-UHFFFAOYSA-N
XLogP4.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
[(Z)-(3,4-dibromo-3-methylbutan-2-ylidene)amino] N-(4-chlorophenyl)carbamate
CID 23260812
[(2S)-butan-2-yl] N-(4-chlorophenyl)carbamate
CID 124748954
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
3,3-dimethylhept-1-en-2-yl N-(4-chlorophenyl)carbamate
CID 174281036
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
CID 24823612
N-(4-chlorophenyl)-3,3-dimethylpentanamide
CID 18712252
4-chloro-N-[1-(2-methylbutan-2-yloxy)ethenyl]aniline
CID 137398697
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate?
The IUPAC name of 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate (CID 71318242) is 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate is CCC(CC)(CBr)OC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate?
The InChIKey is GLYIPZBRHXQJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-13(4-2,9-14)18-12(17)16-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate?
3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate has a molecular weight of 334.64 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)pentan-3-yl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 71318242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).