3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine

C17H28N2 — CID 82021669

IUPAC3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine
SMILESCc1ccc(C(N)CCN2CCCCCC2)cc1C
InChIInChI=1S/C17H28N2/c1-14-7-8-16(13-15(14)2)17(18)9-12-19-10-5-3-4-6-11-19/h7-8,13,17H,3-6,9-12,18H2,1-2H3
InChIKeyDTZUNQHLMYSAPH-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.57
Rot. Bonds4

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

3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine (PubChem CID 82021669) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine
PubChem CID82021669
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine
SMILESCc1ccc(C(N)CCN2CCCCCC2)cc1C
InChIInChI=1S/C17H28N2/c1-14-7-8-16(13-15(14)2)17(18)9-12-19-10-5-3-4-6-11-19/h7-8,13,17H,3-6,9-12,18H2,1-2H3
InChIKeyDTZUNQHLMYSAPH-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azocan-1-yl)-1-(3-chlorophenyl)propan-1-amine
CID 62629736
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-amine
CID 62618540
1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
CID 62988665
3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol
CID 82074595
(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
1-(3,4-dimethylphenyl)-N'-methyl-N'-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 62546580
(1R)-1-(3,4-dimethylphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200486
1-(3,4-dimethylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethanol
CID 63210893
3-(3-ethylpiperidin-1-yl)-1-(4-methylphenyl)propan-1-amine
CID 62617209
2-(azepan-1-yl)-1-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 79051219
1-(4-methylphenyl)-3-morpholin-4-ylpropan-1-amine
CID 62618530

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine (CID 82021669) is 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine is Cc1ccc(C(N)CCN2CCCCCC2)cc1C.
What is the InChIKey of 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine?
The InChIKey is DTZUNQHLMYSAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-14-7-8-16(13-15(14)2)17(18)9-12-19-10-5-3-4-6-11-19/h7-8,13,17H,3-6,9-12,18H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine?
3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine has a molecular weight of 260.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine is sourced from PubChem (CID 82021669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).