1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine

C18H30N2 — CID 65286445

IUPAC1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1N1CCCC(C)(C)CC1
InChIInChI=1S/C18H30N2/c1-4-16(19)14-15-8-5-6-9-17(15)20-12-7-10-18(2,3)11-13-20/h5-6,8-9,16H,4,7,10-14,19H2,1-3H3
InChIKeyIDRRRKJHJLDQNH-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.98
Rot. Bonds4

About 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine

1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine (PubChem CID 65286445) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine
PubChem CID65286445
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1N1CCCC(C)(C)CC1
InChIInChI=1S/C18H30N2/c1-4-16(19)14-15-8-5-6-9-17(15)20-12-7-10-18(2,3)11-13-20/h5-6,8-9,16H,4,7,10-14,19H2,1-3H3
InChIKeyIDRRRKJHJLDQNH-UHFFFAOYSA-N
XLogP3.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-pyrrolidin-1-ylphenyl)butan-2-amine
CID 63787070
1-[2-(4-ethyl-4-methylpiperidin-1-yl)phenyl]butan-2-amine
CID 63793471
1-[4-(4,4-dimethylazepan-1-yl)-3-methylphenyl]butan-2-amine
CID 65286543
1-[2-[4-(methoxymethyl)piperidin-1-yl]phenyl]butan-2-amine
CID 63980496
1-[2-(4,4-diethylpiperidin-1-yl)phenyl]propan-2-amine
CID 63794357
1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine
CID 63794003
1-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]butan-2-amine
CID 66371244
1-[4-(4,4-dimethylpiperidin-1-yl)-2-methylphenyl]butan-2-amine
CID 63794169
1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
CID 114862009
N-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 62932460
1-[2-(3,4-dimethylpiperazin-1-yl)phenyl]butan-2-amine
CID 63794140
(1R)-1-[2-(3,3-dimethylpiperidin-1-yl)phenyl]propan-1-amine
CID 113358840

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine (CID 65286445) is 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccccc1N1CCCC(C)(C)CC1.
What is the InChIKey of 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine?
The InChIKey is IDRRRKJHJLDQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-16(19)14-15-8-5-6-9-17(15)20-12-7-10-18(2,3)11-13-20/h5-6,8-9,16H,4,7,10-14,19H2,1-3H3.
What are the key properties of 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine?
1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine has a molecular weight of 274.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 65286445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).