[(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol

C19H31NO2 — CID 97119619

IUPAC[(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
SMILESCOCCC[C@@]1(CO)CCCN(Cc2cc(C)ccc2C)C1
InChIInChI=1S/C19H31NO2/c1-16-6-7-17(2)18(12-16)13-20-10-4-8-19(14-20,15-21)9-5-11-22-3/h6-7,12,21H,4-5,8-11,13-15H2,1-3H3/t19-/m0/s1
InChIKeyZFQAZGSDSULWJB-IBGZPJMESA-N
MW305.46 g/mol
LogP3.30
Rot. Bonds7

About [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol

[(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol (PubChem CID 97119619) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
PubChem CID97119619
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name[(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
SMILESCOCCC[C@@]1(CO)CCCN(Cc2cc(C)ccc2C)C1
InChIInChI=1S/C19H31NO2/c1-16-6-7-17(2)18(12-16)13-20-10-4-8-19(14-20,15-21)9-5-11-22-3/h6-7,12,21H,4-5,8-11,13-15H2,1-3H3/t19-/m0/s1
InChIKeyZFQAZGSDSULWJB-IBGZPJMESA-N
XLogP3.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97119620
[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97115465
[(3R)-3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]methanol
CID 97146559
[1-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72863231
[(3R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 97124457
[(3R)-3-(3-methoxypropyl)-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol
CID 97150707
[1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol
CID 72940800
[(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97116898
[1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72882518
3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid
CID 97125742
[(3R)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 97143432
2-[4-[[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 97131526

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol (CID 97119619) is [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol is COCCC[C@@]1(CO)CCCN(Cc2cc(C)ccc2C)C1.
What is the InChIKey of [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The InChIKey is ZFQAZGSDSULWJB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31NO2/c1-16-6-7-17(2)18(12-16)13-20-10-4-8-19(14-20,15-21)9-5-11-22-3/h6-7,12,21H,4-5,8-11,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol?
[(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol has a molecular weight of 305.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2,5-dimethylphenyl)methyl]-3-(3-methoxypropyl)piperidin-3-yl]methanol is sourced from PubChem (CID 97119619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).