[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine

C15H23BrN2 — CID 104688915

IUPAC[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine
SMILESCCC1CCCCCN1c1ccc(CN)cc1Br
InChIInChI=1S/C15H23BrN2/c1-2-13-6-4-3-5-9-18(13)15-8-7-12(11-17)10-14(15)16/h7-8,10,13H,2-6,9,11,17H2,1H3
InChIKeyCQWLVXDBFSKXOQ-UHFFFAOYSA-N
MW311.27 g/mol
LogP4.07
Rot. Bonds3

About [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine

[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine (PubChem CID 104688915) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine
PubChem CID104688915
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine
SMILESCCC1CCCCCN1c1ccc(CN)cc1Br
InChIInChI=1S/C15H23BrN2/c1-2-13-6-4-3-5-9-18(13)15-8-7-12(11-17)10-14(15)16/h7-8,10,13H,2-6,9,11,17H2,1H3
InChIKeyCQWLVXDBFSKXOQ-UHFFFAOYSA-N
XLogP4.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-bromo-4-(2-propylpiperidin-1-yl)phenyl]methanamine
CID 83053330
[3-bromo-4-(2-methylazepan-1-yl)phenyl]methanamine
CID 82793538
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268
[3-(2-ethylazepan-1-yl)phenyl]methanamine
CID 102814297
[3-bromo-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine
CID 83227316
[2-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688934
[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]methanamine
CID 43313937
1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane
CID 114054731
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2-ethylpiperidine
CID 107079906
(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 78939883
[4-(2-propylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]methanamine
CID 83044639
[2-(2-ethylazepan-1-yl)pyrimidin-5-yl]methanamine
CID 104690773

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine (CID 104688915) is [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine is CCC1CCCCCN1c1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine?
The InChIKey is CQWLVXDBFSKXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-2-13-6-4-3-5-9-18(13)15-8-7-12(11-17)10-14(15)16/h7-8,10,13H,2-6,9,11,17H2,1H3.
What are the key properties of [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine?
[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine has a molecular weight of 311.27 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine is sourced from PubChem (CID 104688915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).