2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine

C17H27BrN2 — CID 105405177

IUPAC2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine
SMILESCCC1CCCCCN1C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H27BrN2/c1-3-15-7-5-4-6-10-20(15)17(12-19)14-9-8-13(2)16(18)11-14/h8-9,11,15,17H,3-7,10,12,19H2,1-2H3
InChIKeyADUCYUFNUFATES-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.41
Rot. Bonds4

About 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine

2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine (PubChem CID 105405177) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine
PubChem CID105405177
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC Name2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine
SMILESCCC1CCCCCN1C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C17H27BrN2/c1-3-15-7-5-4-6-10-20(15)17(12-19)14-9-8-13(2)16(18)11-14/h8-9,11,15,17H,3-7,10,12,19H2,1-2H3
InChIKeyADUCYUFNUFATES-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-methylphenyl)-2-(2-propylpiperidin-1-yl)ethanamine
CID 105405159
2-(3,4-dimethylphenyl)-2-(2-ethylazepan-1-yl)ethanamine
CID 104689217
2-(3-bromophenyl)-2-(2-ethylpiperidin-1-yl)ethanamine
CID 43266358
2-(3,4-difluorophenyl)-2-(2-ethylpiperidin-1-yl)ethanamine
CID 43266330
2-[4-(difluoromethyl)phenyl]-2-(2-ethylazepan-1-yl)ethanamine
CID 104689206
2-(2-ethylpiperidin-1-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 43266345
2-(2-ethylpiperidin-1-yl)-2-phenylethanamine
CID 43266409
2-(4-cyclopropylphenyl)-2-(2-ethylpiperidin-1-yl)ethanamine
CID 79984560
2-(4-bromo-5-chlorothiophen-2-yl)-2-(2-ethylazepan-1-yl)ethanamine
CID 102839907
2-(4-bromo-3-fluorophenyl)-2-(2-propylpiperidin-1-yl)ethanamine
CID 83052417
2-(2-ethylpiperidin-1-yl)-2-(4-propan-2-yloxyphenyl)ethanamine
CID 60916800
2-(2,5-dimethylphenyl)-2-(2-ethylpyrrolidin-1-yl)ethanamine
CID 54978141

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine (CID 105405177) is 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine is CCC1CCCCCN1C(CN)c1ccc(C)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine?
The InChIKey is ADUCYUFNUFATES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-3-15-7-5-4-6-10-20(15)17(12-19)14-9-8-13(2)16(18)11-14/h8-9,11,15,17H,3-7,10,12,19H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine?
2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine has a molecular weight of 339.32 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-2-(2-ethylazepan-1-yl)ethanamine is sourced from PubChem (CID 105405177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).