N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride

C11H14ClNO — CID 167430953

IUPACN-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
SMILESC[C@@H](Cc1ccccc1)N(C)C(=O)Cl
InChIInChI=1S/C11H14ClNO/c1-9(13(2)11(12)14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyAKCXYRPPXSDWQH-VIFPVBQESA-N
MW211.69 g/mol
LogP2.91
Rot. Bonds3

About N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride

N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride (PubChem CID 167430953) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
PubChem CID167430953
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC NameN-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
SMILESC[C@@H](Cc1ccccc1)N(C)C(=O)Cl
InChIInChI=1S/C11H14ClNO/c1-9(13(2)11(12)14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyAKCXYRPPXSDWQH-VIFPVBQESA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
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-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride
CID 134344597
N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride
CID 10823679
N-bromo-N-chloro-1-phenylpropan-2-amine
CID 143939583
(2R)-N-bromo-N-chloro-1-phenylpropan-2-amine
CID 90999480
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
N-methyl-N-[(2S)-1-(3-phenylphenyl)propan-2-yl]acetamide
CID 121274891
N,N-dimethyl-1-phenylpropan-2-amine;iodomethane
CID 23619188
(2S)-2-bromo-3-phenylpropanoyl chloride
CID 87208582
(2R)-N-bromo-N-methyl-1-phenylpropan-2-amine
CID 87517815
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
1-methyl-3-(2-methylphenyl)sulfonyl-1-(1-phenylpropan-2-yl)urea
CID 154418525

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride (CID 167430953) is N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride is C[C@@H](Cc1ccccc1)N(C)C(=O)Cl.
What is the InChIKey of N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride?
The InChIKey is AKCXYRPPXSDWQH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14ClNO/c1-9(13(2)11(12)14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride?
N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride has a molecular weight of 211.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride is sourced from PubChem (CID 167430953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).