2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine

C18H30N2 — CID 79051219

IUPAC2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine
SMILESCc1ccc(C(N)C(C)(C)N2CCCCCC2)cc1C
InChIInChI=1S/C18H30N2/c1-14-9-10-16(13-15(14)2)17(19)18(3,4)20-11-7-5-6-8-12-20/h9-10,13,17H,5-8,11-12,19H2,1-4H3
InChIKeyJTVWMXIEAUOXFN-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.96
Rot. Bonds3

About 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine

2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine (PubChem CID 79051219) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine
PubChem CID79051219
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine
SMILESCc1ccc(C(N)C(C)(C)N2CCCCCC2)cc1C
InChIInChI=1S/C18H30N2/c1-14-9-10-16(13-15(14)2)17(19)18(3,4)20-11-7-5-6-8-12-20/h9-10,13,17H,5-8,11-12,19H2,1-4H3
InChIKeyJTVWMXIEAUOXFN-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 107128890
2-(azepan-1-yl)-1-(4-chlorophenyl)-2-methylpropan-1-amine
CID 79050777
2-(azepan-1-yl)-1-(3-fluorophenyl)-2-methylpropan-1-amine
CID 79051086
2-(azepan-1-yl)-1-(4-methoxyphenyl)-2-methylpropan-1-amine
CID 79050763
1-(3,5-difluorophenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 79045322
1-(3-fluoro-5-methylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 79703609
2-methyl-1-(5-methylthiophen-3-yl)-2-pyrrolidin-1-ylpropan-1-amine
CID 79056215
2-methyl-1-(7-methyl-1-benzofuran-2-yl)-2-piperidin-1-ylpropan-1-amine
CID 114729557
[1-(3,4-dimethylphenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105239895
1-(3-fluoro-4-methylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-ol
CID 107128539
[1-(3-chloro-4-methylphenyl)-2-methyl-2-pyrrolidin-1-ylpropyl]hydrazine
CID 107562387
3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine
CID 82021669

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine (CID 79051219) is 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine is Cc1ccc(C(N)C(C)(C)N2CCCCCC2)cc1C.
What is the InChIKey of 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine?
The InChIKey is JTVWMXIEAUOXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-14-9-10-16(13-15(14)2)17(19)18(3,4)20-11-7-5-6-8-12-20/h9-10,13,17H,5-8,11-12,19H2,1-4H3.
What are the key properties of 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine?
2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine has a molecular weight of 274.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 79051219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).