N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide

C15H28BrNO — CID 80665597

IUPACN-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(C)CC(C)Br)CC1
InChIInChI=1S/C15H28BrNO/c1-4-5-6-13-7-9-14(10-8-13)15(18)17(3)11-12(2)16/h12-14H,4-11H2,1-3H3
InChIKeyVJKRCQHRWWPQEZ-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.22
Rot. Bonds6

About N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide

N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide (PubChem CID 80665597) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide
PubChem CID80665597
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC NameN-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(C)CC(C)Br)CC1
InChIInChI=1S/C15H28BrNO/c1-4-5-6-13-7-9-14(10-8-13)15(18)17(3)11-12(2)16/h12-14H,4-11H2,1-3H3
InChIKeyVJKRCQHRWWPQEZ-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide (CID 80665597) is N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)N(C)CC(C)Br)CC1.
What is the InChIKey of N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide?
The InChIKey is VJKRCQHRWWPQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO/c1-4-5-6-13-7-9-14(10-8-13)15(18)17(3)11-12(2)16/h12-14H,4-11H2,1-3H3.
What are the key properties of N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide?
N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide has a molecular weight of 318.30 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-4-butyl-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 80665597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).