(5-butan-2-yl-2-chlorophenyl) N-methylcarbamate

C12H16ClNO2 — CID 18014

IUPAC(5-butan-2-yl-2-chlorophenyl) N-methylcarbamate
SMILESCCC(C)c1ccc(Cl)c(OC(=O)NC)c1
InChIInChI=1S/C12H16ClNO2/c1-4-8(2)9-5-6-10(13)11(7-9)16-12(15)14-3/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyUMLPZOSFQDBWHB-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.57
Rot. Bonds3

About (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate

(5-butan-2-yl-2-chlorophenyl) N-methylcarbamate (PubChem CID 18014) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate.

Molecular Properties

Compound Name(5-butan-2-yl-2-chlorophenyl) N-methylcarbamate
PubChem CID18014
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(5-butan-2-yl-2-chlorophenyl) N-methylcarbamate
SMILESCCC(C)c1ccc(Cl)c(OC(=O)NC)c1
InChIInChI=1S/C12H16ClNO2/c1-4-8(2)9-5-6-10(13)11(7-9)16-12(15)14-3/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyUMLPZOSFQDBWHB-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

M-Cumenyl Methylcarbamate
CID 6143
m-(1-Methylbutyl)phenyl methylcarbamate
CID 16787
Carbanolate
CID 522251
o-Chlorophenyl methylcarbamate
CID 19841
M-(1-Ethylpropyl)phenyl methylcarbamate
CID 12643
Carbamic acid, methyl-, 4-chloro-m-tolyl ester
CID 75765
2-Chloro-3,4-xylyl methylcarbamate
CID 12636
2-Chloro-3-isopropylphenyl-N-methylcarbamate
CID 19107
2-Chloro-4,5-dimethylphenyl (hydroxymethyl)carbamate
CID 26645
Phenol, 3-(1-methylpropyl)-, 1-(N-methylcarbamate)
CID 12655
Phenol, 2,4-dichloro-5-ethyl-3-methyl-, 1-(N-methylcarbamate)
CID 12644
2-Chloro-5-(1-methylethyl)phenol methylcarbamate
CID 17681

Frequently Asked Questions

What is the IUPAC name of (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate?
The IUPAC name of (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate (CID 18014) is (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate.
What is the SMILES notation for (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate?
The canonical SMILES for (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate is CCC(C)c1ccc(Cl)c(OC(=O)NC)c1.
What is the InChIKey of (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate?
The InChIKey is UMLPZOSFQDBWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-4-8(2)9-5-6-10(13)11(7-9)16-12(15)14-3/h5-8H,4H2,1-3H3,(H,14,15).
What are the key properties of (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate?
(5-butan-2-yl-2-chlorophenyl) N-methylcarbamate has a molecular weight of 241.72 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butan-2-yl-2-chlorophenyl) N-methylcarbamate is sourced from PubChem (CID 18014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).