[1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol

C18H30N2O — CID 116634160

IUPAC[1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol
SMILESCCC(N)C(c1ccccc1C)N1CCCCCC1CO
InChIInChI=1S/C18H30N2O/c1-3-17(19)18(16-11-7-6-9-14(16)2)20-12-8-4-5-10-15(20)13-21/h6-7,9,11,15,17-18,21H,3-5,8,10,12-13,19H2,1-2H3
InChIKeyKUQIUTHYOZRNOT-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.01
Rot. Bonds5

About [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol

[1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol (PubChem CID 116634160) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol
PubChem CID116634160
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name[1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol
SMILESCCC(N)C(c1ccccc1C)N1CCCCCC1CO
InChIInChI=1S/C18H30N2O/c1-3-17(19)18(16-11-7-6-9-14(16)2)20-12-8-4-5-10-15(20)13-21/h6-7,9,11,15,17-18,21H,3-5,8,10,12-13,19H2,1-2H3
InChIKeyKUQIUTHYOZRNOT-UHFFFAOYSA-N
XLogP3.01
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylazepan-1-yl)-1-(2-fluorophenyl)butan-2-amine
CID 104688989
[1-[2-amino-1-(2-methylphenyl)butyl]pyrrolidin-3-yl]methanol
CID 112624390
[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol
CID 116634116
[4-[2-amino-1-(2-methylphenyl)butyl]-6-methylmorpholin-2-yl]methanol
CID 102932165
1-[2-amino-1-(2-methylphenyl)butyl]-4-methylpiperidin-3-ol
CID 102956063
[1-[2-amino-1-(5-methylthiophen-2-yl)propyl]azepan-2-yl]methanol
CID 116634140
2-(2-ethylpiperidin-1-yl)-2-(2-methylphenyl)ethanethioamide
CID 84748809
[1-[2-amino-1-(2-methoxyphenyl)ethyl]piperidin-2-yl]methanol
CID 55021694
1-(azocan-1-yl)-1-(2-chlorophenyl)butan-2-amine
CID 63406052
8-[2-amino-1-(2-methylphenyl)butyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63763923
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine
CID 79928846
1-(5-methylfuran-2-yl)-1-(2-propylpiperidin-1-yl)butan-2-amine
CID 83053424

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol (CID 116634160) is [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol is CCC(N)C(c1ccccc1C)N1CCCCCC1CO.
What is the InChIKey of [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol?
The InChIKey is KUQIUTHYOZRNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-17(19)18(16-11-7-6-9-14(16)2)20-12-8-4-5-10-15(20)13-21/h6-7,9,11,15,17-18,21H,3-5,8,10,12-13,19H2,1-2H3.
What are the key properties of [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol?
[1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol has a molecular weight of 290.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-1-(2-methylphenyl)butyl]azepan-2-yl]methanol is sourced from PubChem (CID 116634160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).