N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride

C11H14ClNO — CID 115194584

IUPACN-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
SMILESCC(C)c1ccc(CNC(=O)Cl)cc1
InChIInChI=1S/C11H14ClNO/c1-8(2)10-5-3-9(4-6-10)7-13-11(12)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyVVJBMGAVOKJTEB-UHFFFAOYSA-N
MW211.69 g/mol
LogP3.26
Rot. Bonds3

About N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride

N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride (PubChem CID 115194584) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
PubChem CID115194584
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC NameN-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
SMILESCC(C)c1ccc(CNC(=O)Cl)cc1
InChIInChI=1S/C11H14ClNO/c1-8(2)10-5-3-9(4-6-10)7-13-11(12)14/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKeyVVJBMGAVOKJTEB-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779
5-chloro-N-[(4-propan-2-ylphenyl)methyl]pyrazine-2-carboxamide
CID 107244703
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
CID 76927345
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
3-[(4-propan-2-ylphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550612
N'-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enyloxamide
CID 2585461
1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea
CID 115591677
(E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide
CID 112746821
(2S)-2-amino-N-[(4-propan-2-ylphenyl)methyl]pentanamide
CID 107569508

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride?
The IUPAC name of N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride (CID 115194584) is N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride.
What is the SMILES notation for N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride?
The canonical SMILES for N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride is CC(C)c1ccc(CNC(=O)Cl)cc1.
What is the InChIKey of N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride?
The InChIKey is VVJBMGAVOKJTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-8(2)10-5-3-9(4-6-10)7-13-11(12)14/h3-6,8H,7H2,1-2H3,(H,13,14).
What are the key properties of N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride?
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride has a molecular weight of 211.69 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).