N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide

C12H22ClNO — CID 107003252

IUPACN-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCCC(CC)(CCl)NC(=O)C1CC1(C)C
InChIInChI=1S/C12H22ClNO/c1-5-12(6-2,8-13)14-10(15)9-7-11(9,3)4/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyINDMIASFQRHVLG-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.95
Rot. Bonds5

About N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide

N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 107003252) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID107003252
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCCC(CC)(CCl)NC(=O)C1CC1(C)C
InChIInChI=1S/C12H22ClNO/c1-5-12(6-2,8-13)14-10(15)9-7-11(9,3)4/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyINDMIASFQRHVLG-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-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide 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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107846961
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107867488
N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide
CID 114304488
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107299242
N-(4-hydroxy-2-methylbutan-2-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 103944810
N-(1,3-dichloro-2-methylpropan-2-yl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107184249
3-ethyl-3-(spiro[2.2]pentane-2-carbonylamino)pentanoic acid
CID 122108215
N-[3-(chloromethyl)pentan-3-yl]-2,4,5-trimethyloxolane-3-carboxamide
CID 113273356
2-(1-adamantyl)-N-[1-chloro-2-(chloromethyl)butan-2-yl]acetamide
CID 107867700
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,4,5-trimethyloxolane-3-carboxamide
CID 114010844
N-[[1-(chloromethyl)cyclopropyl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003299
N-(1-chloro-2-methylbutan-2-yl)cyclohexanecarboxamide
CID 114303618

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide (CID 107003252) is N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide is CCC(CC)(CCl)NC(=O)C1CC1(C)C.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is INDMIASFQRHVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-5-12(6-2,8-13)14-10(15)9-7-11(9,3)4/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide?
N-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide 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-[3-(chloromethyl)pentan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 107003252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).