benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride

C21H28ClNO3 — CID 21153815

IUPACbenzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride
SMILESCl.O=C(O)c1ccccc1.OCCCN1CCCCC1c1ccccc1
InChIInChI=1S/C14H21NO.C7H6O2.ClH/c16-12-6-11-15-10-5-4-9-14(15)13-7-2-1-3-8-13;8-7(9)6-4-2-1-3-5-6;/h1-3,7-8,14,16H,4-6,9-12H2;1-5H,(H,8,9);1H
InChIKeyYEZCSALVWAWQMX-UHFFFAOYSA-N
MW377.91 g/mol
LogP4.40
Rot. Bonds5

About benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride

benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride (PubChem CID 21153815) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Namebenzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride
PubChem CID21153815
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Namebenzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride
SMILESCl.O=C(O)c1ccccc1.OCCCN1CCCCC1c1ccccc1
InChIInChI=1S/C14H21NO.C7H6O2.ClH/c16-12-6-11-15-10-5-4-9-14(15)13-7-2-1-3-8-13;8-7(9)6-4-2-1-3-5-6;/h1-3,7-8,14,16H,4-6,9-12H2;1-5H,(H,8,9);1H
InChIKeyYEZCSALVWAWQMX-UHFFFAOYSA-N
XLogP4.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-2-phenylpiperidine
CID 10036306
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
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1-phenyl-2-[2-(4-phenylphenyl)piperidin-1-yl]ethanone
CID 18423529
3-(4-methyl-2-phenylpiperazin-1-yl)propan-1-ol
CID 43393739
3-[(2S)-2-(2-iodophenyl)pyrrolidin-1-yl]propan-1-ol
CID 95768844
5-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-ol
CID 110923856
5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pentan-1-ol
CID 111110263
1-ethyl-2-phenylazepane
CID 59678181
5-(4-methyl-2-phenylpiperazin-1-yl)pentan-1-ol
CID 62227844
1-oxido-4-[2-(2-phenylpiperidin-1-yl)ethyl]pyridin-1-ium
CID 67792728
5-hydroxy-1-(2-phenylpyrrolidin-1-yl)pentan-1-one
CID 79199360

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride?
The IUPAC name of benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride (CID 21153815) is benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride.
What is the SMILES notation for benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride?
The canonical SMILES for benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride is Cl.O=C(O)c1ccccc1.OCCCN1CCCCC1c1ccccc1.
What is the InChIKey of benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride?
The InChIKey is YEZCSALVWAWQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C7H6O2.ClH/c16-12-6-11-15-10-5-4-9-14(15)13-7-2-1-3-8-13;8-7(9)6-4-2-1-3-5-6;/h1-3,7-8,14,16H,4-6,9-12H2;1-5H,(H,8,9);1H.
What are the key properties of benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride?
benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride has a molecular weight of 377.91 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride is sourced from PubChem (CID 21153815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).