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

C17H27BrN2 — CID 105411489

IUPAC1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
SMILESCCN1CCCCC(CNC)C1c1ccc(C)c(Br)c1
InChIInChI=1S/C17H27BrN2/c1-4-20-10-6-5-7-15(12-19-3)17(20)14-9-8-13(2)16(18)11-14/h8-9,11,15,17,19H,4-7,10,12H2,1-3H3
InChIKeyUNTFAYXJSUVIEL-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.14
Rot. Bonds4

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

1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine (PubChem CID 105411489) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
PubChem CID105411489
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
SMILESCCN1CCCCC(CNC)C1c1ccc(C)c(Br)c1
InChIInChI=1S/C17H27BrN2/c1-4-20-10-6-5-7-15(12-19-3)17(20)14-9-8-13(2)16(18)11-14/h8-9,11,15,17,19H,4-7,10,12H2,1-3H3
InChIKeyUNTFAYXJSUVIEL-UHFFFAOYSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-bromo-3-methylphenyl)-1-ethylazepan-3-yl]methanamine
CID 66479697
1-[1-ethyl-2-(6-methyl-3-pyridinyl)piperidin-3-yl]-N-methylmethanamine
CID 104823700
1-[2-(3-chloro-4-methoxyphenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
CID 65021313
2-(3,4-dibromophenyl)-1-ethylazepan-3-amine
CID 114077570
1-[2-(2-bromo-5-chlorophenyl)-1-propylazepan-3-yl]-N-methylmethanamine
CID 66160939
1-[1-ethyl-2-(2-methylquinolin-6-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 105379565
1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 102844581
1-[2-(1-ethylpyrazol-4-yl)-1-propylazepan-3-yl]-N-methylmethanamine
CID 103570754
1-[2-(4-bromo-2-nitrophenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
CID 114385756
[2-(4-bromo-3-fluorophenyl)-1-ethylpiperidin-3-yl]methanamine
CID 81441629
2-(3-bromo-4-methylphenyl)-1-tert-butylazepan-3-amine
CID 105411556
1-[2-(3-chloro-4-methylphenyl)-1-propan-2-ylpiperidin-3-yl]-N-methylmethanamine
CID 106818565

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine (CID 105411489) is 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine is CCN1CCCCC(CNC)C1c1ccc(C)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine?
The InChIKey is UNTFAYXJSUVIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-4-20-10-6-5-7-15(12-19-3)17(20)14-9-8-13(2)16(18)11-14/h8-9,11,15,17,19H,4-7,10,12H2,1-3H3.
What are the key properties of 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine?
1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine has a molecular weight of 339.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine is sourced from PubChem (CID 105411489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).