N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide

C12H22ClNO — CID 114758016

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC1(CCCl)CC1
InChIInChI=1S/C12H22ClNO/c1-11(2,3)8-10(15)14-9-12(4-5-12)6-7-13/h4-9H2,1-3H3,(H,14,15)
InChIKeyDQAIXKMAJMOBFW-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.95
Rot. Bonds5

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide (PubChem CID 114758016) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide
PubChem CID114758016
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC1(CCCl)CC1
InChIInChI=1S/C12H22ClNO/c1-11(2,3)8-10(15)14-9-12(4-5-12)6-7-13/h4-9H2,1-3H3,(H,14,15)
InChIKeyDQAIXKMAJMOBFW-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide 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

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methylsulfanylacetamide
CID 114758008
1-[(3,3-dimethylbutanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81361889
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3-cyclohexylpropanamide
CID 114757993
5-[(1-ethylcyclopropyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 106703695
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylacetamide
CID 114757977
N-[[1-(chloromethyl)cyclopropyl]methyl]-3,4,4-trimethylpentanamide
CID 115456181
N-[[1-(chloromethyl)cyclopropyl]methyl]butanamide
CID 115456097
2-(1-adamantyl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]acetamide
CID 114758033
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2-chlorophenyl)acetamide
CID 114757833
N-[(3-hydroxyoxolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 103849517
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,6-difluorophenyl)acetamide
CID 114758143
ethane;N-ethyl-3,3-dimethylbutanamide;tungsten(2+)
CID 148872040

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide (CID 114758016) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCC1(CCCl)CC1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide?
The InChIKey is DQAIXKMAJMOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-11(2,3)8-10(15)14-9-12(4-5-12)6-7-13/h4-9H2,1-3H3,(H,14,15).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide has a molecular weight of 231.77 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 114758016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).