N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide

C18H34BrNO — CID 106145391

IUPACN-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCC(C)(C)CCCBr)CC1
InChIInChI=1S/C18H34BrNO/c1-4-5-7-15-8-10-16(11-9-15)17(21)20-14-18(2,3)12-6-13-19/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyWDXDWGQAVPIDBA-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.30
Rot. Bonds9

About N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide

N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide (PubChem CID 106145391) has the molecular formula C18H34BrNO and a molecular weight of 360.38 g/mol. Its IUPAC name is N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide
PubChem CID106145391
Molecular FormulaC18H34BrNO
Molecular Weight360.38 g/mol
Exact Mass359.18
IUPAC NameN-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCC(C)(C)CCCBr)CC1
InChIInChI=1S/C18H34BrNO/c1-4-5-7-15-8-10-16(11-9-15)17(21)20-14-18(2,3)12-6-13-19/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyWDXDWGQAVPIDBA-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-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

4-butyl-N-(5-hydroxy-2,2-dimethylpentyl)cyclohexane-1-carboxamide
CID 103899307
N-(5-bromo-2,2-dimethylpentyl)-4-methylcyclohexane-1-carboxamide
CID 114149740
N-(2-amino-2-methylpropyl)-4-butylcyclohexane-1-carboxamide
CID 81482758
N-(2-amino-2-methylpropyl)-4-butylcyclohexane-1-carboxamide;hydrochloride
CID 119629586
N-(5-bromo-2,2-dimethylpentyl)oxane-4-carboxamide
CID 106145377
N-(5-bromopentan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 113276065
N-(5-bromo-2,2-dimethylpentyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106145635
4-butyl-N-[[1-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 115364050
N-(1-bromopropan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 114310551
4-butylcyclohexane-1-carbohydrazide
CID 2063620
4-butyl-N-[(E)-4-chlorobut-2-enyl]cyclohexane-1-carboxamide
CID 81429367
N-(3-bromobutyl)-4-butylcyclohexane-1-carboxamide
CID 114312510

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide?
The IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide (CID 106145391) is N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCC(C)(C)CCCBr)CC1.
What is the InChIKey of N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide?
The InChIKey is WDXDWGQAVPIDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrNO/c1-4-5-7-15-8-10-16(11-9-15)17(21)20-14-18(2,3)12-6-13-19/h15-16H,4-14H2,1-3H3,(H,20,21).
What are the key properties of N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide?
N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide has a molecular weight of 360.38 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,2-dimethylpentyl)-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 106145391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).