N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide

C15H28ClNO — CID 114164566

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)C1CCC(C)CC1
InChIInChI=1S/C15H28ClNO/c1-4-15(5-2,10-16)11-17-14(18)13-8-6-12(3)7-9-13/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyWBBFRHBCDJXINV-UHFFFAOYSA-N
MW273.85 g/mol
LogP3.97
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide

N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide (PubChem CID 114164566) has the molecular formula C15H28ClNO and a molecular weight of 273.85 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide
PubChem CID114164566
Molecular FormulaC15H28ClNO
Molecular Weight273.85 g/mol
Exact Mass273.19
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)C1CCC(C)CC1
InChIInChI=1S/C15H28ClNO/c1-4-15(5-2,10-16)11-17-14(18)13-8-6-12(3)7-9-13/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyWBBFRHBCDJXINV-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
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-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-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-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide
CID 106255395
N-(5-bromo-2,2-dimethylpentyl)-4-methylcyclohexane-1-carboxamide
CID 114149740
N-(3-hydroxy-2,2,4-trimethylpentyl)-4-methylcyclohexane-1-carboxamide
CID 109380746
N-(2-fluoro-2-methylbutyl)cyclopropanecarboxamide
CID 123444332
N-(2-hydroxy-2-propylpentyl)cyclopropanecarboxamide
CID 111444767
N-[3-(cyclopentanecarbonylamino)-2,2-bis[(cyclopentanecarbonylamino)methyl]propyl]cyclopentanecarboxamide
CID 153313338
N-[(4S)-4-[(cyclobutanecarbonylamino)methyl]-4-ethyloctyl]cyclobutanecarboxamide
CID 40601025
N-[4-[(cyclobutanecarbonylamino)methyl]-4-ethyloctyl]cyclobutanecarboxamide
CID 4318608
N-[3-(ethylamino)-2,2-dimethyl-3-oxopropyl]cyclopropanecarboxamide
CID 71845564
4-methyl-N-[2-(propylamino)ethyl]cyclohexane-1-carboxamide
CID 115563516
N-(6-hydroxyhexyl)-4-methylcyclohexane-1-carboxamide
CID 113351776
ethane;N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylcyclohexane-1-carboxamide
CID 177357452

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide (CID 114164566) is N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide is CCC(CC)(CCl)CNC(=O)C1CCC(C)CC1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is WBBFRHBCDJXINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28ClNO/c1-4-15(5-2,10-16)11-17-14(18)13-8-6-12(3)7-9-13/h12-13H,4-11H2,1-3H3,(H,17,18).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide?
N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 273.85 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 114164566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).