N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide

C12H14ClNO — CID 67514533

IUPACN-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)(Cl)Cc1ccccc1
InChIInChI=1S/C12H14ClNO/c1-3-11(15)14-12(2,13)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,14,15)
InChIKeyUYKCWHVVPOTCIP-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.49
Rot. Bonds4

About N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide

N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide (PubChem CID 67514533) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide
PubChem CID67514533
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)(Cl)Cc1ccccc1
InChIInChI=1S/C12H14ClNO/c1-3-11(15)14-12(2,13)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,14,15)
InChIKeyUYKCWHVVPOTCIP-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2,2-dimethyl-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 56921353
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576
N-[dihydroxy(phenyl)methyl]prop-2-enamide
CID 155683465
(2-methyl-1-oxo-3-phenylpropan-2-yl)carbamic acid
CID 87612069
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
sodium;hydride;phenyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 174882584
(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
CID 22261491
N-[2-(2-chloropropan-2-yl)phenyl]prop-2-enamide
CID 141155435
N-[(2R)-2-methyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 54371011
[4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate
CID 174975238

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide?
The IUPAC name of N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide (CID 67514533) is N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide?
The canonical SMILES for N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide is C=CC(=O)NC(C)(Cl)Cc1ccccc1.
What is the InChIKey of N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide?
The InChIKey is UYKCWHVVPOTCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-3-11(15)14-12(2,13)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,14,15).
What are the key properties of N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide?
N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide has a molecular weight of 223.70 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 67514533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).