3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine

C19H32N2 — CID 79050927

IUPAC3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
SMILESCCc1ccc(CC(N)C(C)(C)N2CCCCCC2)cc1
InChIInChI=1S/C19H32N2/c1-4-16-9-11-17(12-10-16)15-18(20)19(2,3)21-13-7-5-6-8-14-21/h9-12,18H,4-8,13-15,20H2,1-3H3
InChIKeyBIGXFLHROQRWMW-UHFFFAOYSA-N
MW288.48 g/mol
LogP3.77
Rot. Bonds5

About 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine

3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine (PubChem CID 79050927) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
PubChem CID79050927
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine
SMILESCCc1ccc(CC(N)C(C)(C)N2CCCCCC2)cc1
InChIInChI=1S/C19H32N2/c1-4-16-9-11-17(12-10-16)15-18(20)19(2,3)21-13-7-5-6-8-14-21/h9-12,18H,4-8,13-15,20H2,1-3H3
InChIKeyBIGXFLHROQRWMW-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 79051085
3-(azepan-1-yl)-1-(3-fluorophenyl)-3-methylbutan-2-amine
CID 79051816
1-(3,5-dimethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056550
3-(azepan-1-yl)-1-(2,6-dichlorophenyl)-3-methylbutan-2-amine
CID 79050778
1-(4-ethylphenyl)-3-methyl-3-piperidin-1-ylpentan-2-ol
CID 79060075
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79055879
3-(azepan-1-yl)-1-(2,5-difluorophenyl)-3-methylbutan-2-amine
CID 79051217
3-(azepan-1-yl)-1-(2-fluorophenyl)-3-methylbutan-2-amine
CID 79050643
1-(5-bromo-3-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104802895
3-(4-ethylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 84752283
3-(azepan-1-yl)-1-(2,3-difluorophenyl)-3-methylbutan-2-amine
CID 79050926
1-(5-bromo-2-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 104802897

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine?
The IUPAC name of 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine (CID 79050927) is 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine?
The canonical SMILES for 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine is CCc1ccc(CC(N)C(C)(C)N2CCCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine?
The InChIKey is BIGXFLHROQRWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-4-16-9-11-17(12-10-16)15-18(20)19(2,3)21-13-7-5-6-8-14-21/h9-12,18H,4-8,13-15,20H2,1-3H3.
What are the key properties of 3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine?
3-(azepan-1-yl)-1-(4-ethylphenyl)-3-methylbutan-2-amine has a molecular weight of 288.48 g/mol, XLogP of 3.77, 5 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-(4-ethylphenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 79050927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).