2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine

C17H28N2 — CID 84752027

IUPAC2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(CC(C)(CN)N2CCCCCC2)cc1
InChIInChI=1S/C17H28N2/c1-15-7-9-16(10-8-15)13-17(2,14-18)19-11-5-3-4-6-12-19/h7-10H,3-6,11-14,18H2,1-2H3
InChIKeyKSUDQTHELIYVTC-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.13
Rot. Bonds4

About 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine

2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine (PubChem CID 84752027) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine
PubChem CID84752027
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(CC(C)(CN)N2CCCCCC2)cc1
InChIInChI=1S/C17H28N2/c1-15-7-9-16(10-8-15)13-17(2,14-18)19-11-5-3-4-6-12-19/h7-10H,3-6,11-14,18H2,1-2H3
InChIKeyKSUDQTHELIYVTC-UHFFFAOYSA-N
XLogP3.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 84752283
3-(4-chlorophenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-amine
CID 84752139
2-(azocan-1-yl)-3-(4-methoxyphenyl)-2-methylpropan-1-amine
CID 63272832
3-(3-methoxyphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 84746685
3-(4-chlorophenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propan-1-amine
CID 84752060
2-(azocan-1-yl)-2-methylbutan-1-amine
CID 43211839
2-(azetidin-1-yl)-3-(2-chlorophenyl)-2-methylpropan-1-amine
CID 84727871
2-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-phenylpropan-1-amine
CID 55150857
3-(4-ethoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-amine
CID 84752230
3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one
CID 79056100
2-(1,3-dihydroisoindol-2-yl)-3-(4-fluorophenyl)-2-methylpropan-1-amine
CID 114831353
3-(3-fluorophenyl)-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 114831170

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine (CID 84752027) is 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine is Cc1ccc(CC(C)(CN)N2CCCCCC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine?
The InChIKey is KSUDQTHELIYVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-15-7-9-16(10-8-15)13-17(2,14-18)19-11-5-3-4-6-12-19/h7-10H,3-6,11-14,18H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine?
2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine has a molecular weight of 260.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-3-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 84752027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).