[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol

C15H24N2O — CID 116634212

IUPAC[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
SMILESNc1ccc(CCN2CCCCCC2CO)cc1
InChIInChI=1S/C15H24N2O/c16-14-7-5-13(6-8-14)9-11-17-10-3-1-2-4-15(17)12-18/h5-8,15,18H,1-4,9-12,16H2
InChIKeyUUUGDIGNPFDVRW-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.05
Rot. Bonds4

About [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol

[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol (PubChem CID 116634212) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
PubChem CID116634212
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
SMILESNc1ccc(CCN2CCCCCC2CO)cc1
InChIInChI=1S/C15H24N2O/c16-14-7-5-13(6-8-14)9-11-17-10-3-1-2-4-15(17)12-18/h5-8,15,18H,1-4,9-12,16H2
InChIKeyUUUGDIGNPFDVRW-UHFFFAOYSA-N
XLogP2.05
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(4-aminophenyl)ethyl]piperidin-2-yl]ethanol
CID 43519577
4-[2-(2-ethylazepan-1-yl)ethyl]aniline
CID 104688951
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
[1-(2-pyridin-4-ylethyl)azepan-2-yl]methanol
CID 116637315
[1-(2-pyridin-4-ylethyl)piperidin-2-yl]methanol
CID 60649309
4-[2-(2-ethylpyrrolidin-1-yl)ethyl]aniline
CID 60974787
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761
[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
CID 72735622
1-(4-aminophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanol
CID 62265580
[1-[2-[4-(aminomethyl)phenoxy]ethyl]azepan-2-yl]methanol
CID 116634275
[1-[2-(4-aminopyrazol-1-yl)ethyl]azepan-2-yl]methanol
CID 116634203
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-propylphenyl)ethanone
CID 116635374

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol (CID 116634212) is [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol is Nc1ccc(CCN2CCCCCC2CO)cc1.
What is the InChIKey of [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol?
The InChIKey is UUUGDIGNPFDVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c16-14-7-5-13(6-8-14)9-11-17-10-3-1-2-4-15(17)12-18/h5-8,15,18H,1-4,9-12,16H2.
What are the key properties of [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol?
[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol has a molecular weight of 248.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol is sourced from PubChem (CID 116634212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).