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

C16H25BrN2 — CID 66479697

IUPAC[2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine
SMILESCCN1CCCCC(CN)C1c1ccc(Br)c(C)c1
InChIInChI=1S/C16H25BrN2/c1-3-19-9-5-4-6-14(11-18)16(19)13-7-8-15(17)12(2)10-13/h7-8,10,14,16H,3-6,9,11,18H2,1-2H3
InChIKeyCXEQOAXMTUPPQB-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.88
Rot. Bonds3

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

[2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine (PubChem CID 66479697) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine.

Molecular Properties

Compound Name[2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine
PubChem CID66479697
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name[2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine
SMILESCCN1CCCCC(CN)C1c1ccc(Br)c(C)c1
InChIInChI=1S/C16H25BrN2/c1-3-19-9-5-4-6-14(11-18)16(19)13-7-8-15(17)12(2)10-13/h7-8,10,14,16H,3-6,9,11,18H2,1-2H3
InChIKeyCXEQOAXMTUPPQB-UHFFFAOYSA-N
XLogP3.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 81441629
[2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-yl]methanamine
CID 66479694
[2-(4-bromo-3-methylphenyl)-1-cyclopropylpiperidin-3-yl]methanamine
CID 66481295
1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
CID 105411489
2-(3,4-dibromophenyl)-1-ethylazepan-3-amine
CID 114077570
2-(4-bromo-3-methylphenyl)-1-propylpyrrolidin-3-amine
CID 66478713
[2-(3-cyclopropylphenyl)-1-propylazepan-3-yl]methanamine
CID 79973047
[2-(2-bromo-4-fluorophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 114060907
[2-(3,4-dibromophenyl)-1-methylpiperidin-3-yl]methanamine
CID 114077559
[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 114385755
1-ethyl-2-(3-fluoro-4-methoxyphenyl)azepan-3-amine
CID 65101028
[1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine
CID 66116859

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine?
The IUPAC name of [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine (CID 66479697) is [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine.
What is the SMILES notation for [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine?
The canonical SMILES for [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine is CCN1CCCCC(CN)C1c1ccc(Br)c(C)c1.
What is the InChIKey of [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine?
The InChIKey is CXEQOAXMTUPPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-3-19-9-5-4-6-14(11-18)16(19)13-7-8-15(17)12(2)10-13/h7-8,10,14,16H,3-6,9,11,18H2,1-2H3.
What are the key properties of [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine?
[2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine has a molecular weight of 325.29 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine is sourced from PubChem (CID 66479697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).