[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone

C18H32BrNO — CID 116639412

IUPAC[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)N2CCCCCC2CBr)CC1
InChIInChI=1S/C18H32BrNO/c1-2-3-7-15-9-11-16(12-10-15)18(21)20-13-6-4-5-8-17(20)14-19/h15-17H,2-14H2,1H3
InChIKeyKONRUSZABAIMFR-UHFFFAOYSA-N
MW358.36 g/mol
LogP5.15
Rot. Bonds5

About [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone

[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone (PubChem CID 116639412) has the molecular formula C18H32BrNO and a molecular weight of 358.36 g/mol. Its IUPAC name is [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone
PubChem CID116639412
Molecular FormulaC18H32BrNO
Molecular Weight358.36 g/mol
Exact Mass357.17
IUPAC Name[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)N2CCCCCC2CBr)CC1
InChIInChI=1S/C18H32BrNO/c1-2-3-7-15-9-11-16(12-10-15)18(21)20-13-6-4-5-8-17(20)14-19/h15-17H,2-14H2,1H3
InChIKeyKONRUSZABAIMFR-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-butylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one
CID 79538798
[2-(bromomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 80660817
[2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone
CID 80677873
N-butyl-4-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145110
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
N-[1-(4-butylcyclohexanecarbonyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60597292
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-butylcyclohexyl)methanone
CID 81213915
[2-(3-bromopropyl)pyrrolidin-1-yl]-cyclopentylmethanone
CID 80676795
[4-(aminomethyl)cyclohexyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 62806035
[4-(aminomethyl)cyclohexyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 104963820
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062
4-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783975

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone?
The IUPAC name of [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone (CID 116639412) is [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone.
What is the SMILES notation for [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone?
The canonical SMILES for [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone is CCCCC1CCC(C(=O)N2CCCCCC2CBr)CC1.
What is the InChIKey of [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone?
The InChIKey is KONRUSZABAIMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32BrNO/c1-2-3-7-15-9-11-16(12-10-15)18(21)20-13-6-4-5-8-17(20)14-19/h15-17H,2-14H2,1H3.
What are the key properties of [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone?
[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone has a molecular weight of 358.36 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone is sourced from PubChem (CID 116639412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).