methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate

C12H16ClNO2 — CID 22975171

IUPACmethyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccc(C(C)C)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-8(2)9-4-5-10(11(13)6-9)7-14-12(15)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyWLDIZZKBDBNDIF-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.32
Rot. Bonds3

About methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate

methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate (PubChem CID 22975171) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
PubChem CID22975171
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccc(C(C)C)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-8(2)9-4-5-10(11(13)6-9)7-14-12(15)16-3/h4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyWLDIZZKBDBNDIF-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-3-hydroxypropanamide
CID 20601508
methyl N-(2-chloro-4-propan-2-ylphenyl)carbamate
CID 10331339
N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194650
ethyl N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamate
CID 110782911
methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate
CID 167981878
2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide
CID 23400440
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
2-amino-N-[(2-methoxy-4-propan-2-ylphenyl)methyl]propanamide
CID 115152376
2-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3-methylbutanamide
CID 4264169
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
methyl N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamate
CID 110782986

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate?
The IUPAC name of methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate (CID 22975171) is methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate?
The canonical SMILES for methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate is COC(=O)NCc1ccc(C(C)C)cc1Cl.
What is the InChIKey of methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate?
The InChIKey is WLDIZZKBDBNDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2)9-4-5-10(11(13)6-9)7-14-12(15)16-3/h4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate?
methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate has a molecular weight of 241.72 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate is sourced from PubChem (CID 22975171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).