(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride

C16H23ClN2O — CID 178119779

IUPAC(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride
SMILESCC#C[C@@H]1C[C@H](N)CN(Cc2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-3-4-14-9-15(17)12-18(11-14)10-13-5-7-16(19-2)8-6-13;/h5-8,14-15H,9-12,17H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyZBCGHPMFEMNJDK-LIOBNPLQSA-N
MW294.83 g/mol
LogP2.29
Rot. Bonds3

About (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride

(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride (PubChem CID 178119779) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride
PubChem CID178119779
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride
SMILESCC#C[C@@H]1C[C@H](N)CN(Cc2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-3-4-14-9-15(17)12-18(11-14)10-13-5-7-16(19-2)8-6-13;/h5-8,14-15H,9-12,17H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyZBCGHPMFEMNJDK-LIOBNPLQSA-N
XLogP2.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 42253835
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethanamine
CID 15044920
(3S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933968
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine
CID 163954306
3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-amine
CID 83982840
1-[(4-chlorophenyl)methyl]-5-methylpiperidin-3-amine
CID 79992959
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
4-[(4-methoxyphenyl)methyl]-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
CID 68764179
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride?
The IUPAC name of (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride (CID 178119779) is (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride?
The canonical SMILES for (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride is CC#C[C@@H]1C[C@H](N)CN(Cc2ccc(OC)cc2)C1.Cl.
What is the InChIKey of (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride?
The InChIKey is ZBCGHPMFEMNJDK-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H22N2O.ClH/c1-3-4-14-9-15(17)12-18(11-14)10-13-5-7-16(19-2)8-6-13;/h5-8,14-15H,9-12,17H2,1-2H3;1H/t14-,15+;/m1./s1.
What are the key properties of (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride?
(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride has a molecular weight of 294.83 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[(4-methoxyphenyl)methyl]-5-prop-1-ynylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 178119779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).