1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride

C20H28ClNO2 — CID 19804110

IUPAC1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride
SMILESCl.OCC1CCCCN(CC(O)Cc2cccc3ccccc23)C1
InChIInChI=1S/C20H27NO2.ClH/c22-15-16-6-3-4-11-21(13-16)14-19(23)12-18-9-5-8-17-7-1-2-10-20(17)18;/h1-2,5,7-10,16,19,22-23H,3-4,6,11-15H2;1H
InChIKeyNKAAIGDEFRCSAQ-UHFFFAOYSA-N
MW349.90 g/mol
LogP3.26
Rot. Bonds5

About 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride

1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride (PubChem CID 19804110) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride
PubChem CID19804110
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride
SMILESCl.OCC1CCCCN(CC(O)Cc2cccc3ccccc23)C1
InChIInChI=1S/C20H27NO2.ClH/c22-15-16-6-3-4-11-21(13-16)14-19(23)12-18-9-5-8-17-7-1-2-10-20(17)18;/h1-2,5,7-10,16,19,22-23H,3-4,6,11-15H2;1H
InChIKeyNKAAIGDEFRCSAQ-UHFFFAOYSA-N
XLogP3.26
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-3-naphthalen-1-ylpropan-2-ol;dihydrochloride
CID 19804026
1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]azepan-1-yl]-3-(5,6-dimethoxynaphthalen-1-yl)propan-2-ol;dihydrochloride
CID 19804180
[(3R)-1-[(2S)-2-phenylpropyl]piperidin-3-yl]methanol
CID 129425520
2-naphthalen-1-yl-1-(oxan-2-yl)ethanol
CID 115784699
[(3S)-1-[(2-bromophenyl)methyl]piperidin-3-yl]methanol
CID 40514210
1-(2-bromo-3-cycloheptylpropyl)naphthalene
CID 114458974
1-(4-aminophenoxy)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43590041
1-cyclopentyl-3-naphthalen-1-ylpropan-2-one
CID 61055471
6-[[1-[2-hydroxy-3-(6-methoxynaphthalen-1-yl)propyl]piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 19804182
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperidin-3-ol
CID 18081673
[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanol
CID 43817859
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride (CID 19804110) is 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride is Cl.OCC1CCCCN(CC(O)Cc2cccc3ccccc23)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride?
The InChIKey is NKAAIGDEFRCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c22-15-16-6-3-4-11-21(13-16)14-19(23)12-18-9-5-8-17-7-1-2-10-20(17)18;/h1-2,5,7-10,16,19,22-23H,3-4,6,11-15H2;1H.
What are the key properties of 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride?
1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride has a molecular weight of 349.90 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)azepan-1-yl]-3-naphthalen-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 19804110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).