[1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol

C18H30N2O — CID 116638200

IUPAC[1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol
SMILESCC(C)(CN1CCCCCC1CO)C(N)c1ccccc1
InChIInChI=1S/C18H30N2O/c1-18(2,17(19)15-9-5-3-6-10-15)14-20-12-8-4-7-11-16(20)13-21/h3,5-6,9-10,16-17,21H,4,7-8,11-14,19H2,1-2H3
InChIKeyXULIGTPTBRFLKX-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.95
Rot. Bonds5

About [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol

[1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol (PubChem CID 116638200) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol
PubChem CID116638200
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name[1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol
SMILESCC(C)(CN1CCCCCC1CO)C(N)c1ccccc1
InChIInChI=1S/C18H30N2O/c1-18(2,17(19)15-9-5-3-6-10-15)14-20-12-8-4-7-11-16(20)13-21/h3,5-6,9-10,16-17,21H,4,7-8,11-14,19H2,1-2H3
InChIKeyXULIGTPTBRFLKX-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
CID 116638232
[1-[2-methyl-3-(methylamino)-3-phenylpropyl]piperidin-2-yl]methanol
CID 62617928
methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
CID 116635216
3-[2-(hydroxymethyl)piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612282
[1-[3-(ethylamino)-2,2-dimethylbutyl]azepan-2-yl]methanol
CID 116638097
[1-[3-(ethylamino)-2-methyl-2-phenylpropyl]piperidin-2-yl]methanol
CID 62260867
1-(3-amino-2,2-dimethyl-3-phenylpropyl)pyrrolidine-3,4-diol
CID 106674147
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
CID 114338665
[(2R)-1-(1-phenylethyl)piperidin-2-yl]methanol
CID 139769246
2-amino-3-(2-ethylazepan-1-yl)-2-phenylpropan-1-ol
CID 104692736
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
3-(2-ethylazepan-1-yl)-1-phenylpropan-1-amine
CID 104690312

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol (CID 116638200) is [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol is CC(C)(CN1CCCCCC1CO)C(N)c1ccccc1.
What is the InChIKey of [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol?
The InChIKey is XULIGTPTBRFLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-18(2,17(19)15-9-5-3-6-10-15)14-20-12-8-4-7-11-16(20)13-21/h3,5-6,9-10,16-17,21H,4,7-8,11-14,19H2,1-2H3.
What are the key properties of [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol?
[1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol has a molecular weight of 290.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol is sourced from PubChem (CID 116638200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).