N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide

C13H18ClNO — CID 114304941

IUPACN-[2-(1-chloroethyl)phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1ccccc1C(C)Cl
InChIInChI=1S/C13H18ClNO/c1-4-9(2)13(16)15-12-8-6-5-7-11(12)10(3)14/h5-10H,4H2,1-3H3,(H,15,16)
InChIKeyQKONULXUSAKSMT-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.97
Rot. Bonds4

About N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide

N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide (PubChem CID 114304941) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-2-methylbutanamide
PubChem CID114304941
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[2-(1-chloroethyl)phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1ccccc1C(C)Cl
InChIInChI=1S/C13H18ClNO/c1-4-9(2)13(16)15-12-8-6-5-7-11(12)10(3)14/h5-10H,4H2,1-3H3,(H,15,16)
InChIKeyQKONULXUSAKSMT-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide 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

2-methyl-N-[2-[1-(methylamino)ethyl]phenyl]butanamide
CID 43507938
N-(2-butan-2-ylphenyl)-3-chloro-2-methylpropanamide
CID 55110758
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
3-chloro-N-[2-(1-hydroxyethyl)phenyl]-2-methylpropanamide
CID 62727616
N-[2-(1-chloroethyl)phenyl]hexanamide
CID 114304795
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
3-(ethylamino)-N-[2-(1-hydroxyethyl)phenyl]-2-methylpropanamide
CID 62838572
N-[2-(1-chloroethyl)phenyl]-1-ethylcyclopentane-1-carboxamide
CID 114304884
N-[2-(1-chloroethyl)phenyl]-2-ethoxybenzamide
CID 114304946
(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide
CID 97306982
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide (CID 114304941) is N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1ccccc1C(C)Cl.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide?
The InChIKey is QKONULXUSAKSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-9(2)13(16)15-12-8-6-5-7-11(12)10(3)14/h5-10H,4H2,1-3H3,(H,15,16).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide?
N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide has a molecular weight of 239.75 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 114304941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).