3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride

C19H30ClNO — CID 67947739

IUPAC3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride
SMILESC=C(C)CCCN1CCC(C)[C@H](C)[C@H]1c1cccc(O)c1.Cl
InChIInChI=1S/C19H29NO.ClH/c1-14(2)7-6-11-20-12-10-15(3)16(4)19(20)17-8-5-9-18(21)13-17;/h5,8-9,13,15-16,19,21H,1,6-7,10-12H2,2-4H3;1H/t15?,16-,19-;/m0./s1
InChIKeyZSQFKVYKLJALEA-INPFGPJMSA-N
MW323.91 g/mol
LogP5.19
Rot. Bonds5

About 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride

3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride (PubChem CID 67947739) has the molecular formula C19H30ClNO and a molecular weight of 323.91 g/mol. Its IUPAC name is 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride
PubChem CID67947739
Molecular FormulaC19H30ClNO
Molecular Weight323.91 g/mol
Exact Mass323.20
IUPAC Name3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride
SMILESC=C(C)CCCN1CCC(C)[C@H](C)[C@H]1c1cccc(O)c1.Cl
InChIInChI=1S/C19H29NO.ClH/c1-14(2)7-6-11-20-12-10-15(3)16(4)19(20)17-8-5-9-18(21)13-17;/h5,8-9,13,15-16,19,21H,1,6-7,10-12H2,2-4H3;1H/t15?,16-,19-;/m0./s1
InChIKeyZSQFKVYKLJALEA-INPFGPJMSA-N
XLogP5.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.91
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride?
The IUPAC name of 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride (CID 67947739) is 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride?
The canonical SMILES for 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride is C=C(C)CCCN1CCC(C)[C@H](C)[C@H]1c1cccc(O)c1.Cl.
What is the InChIKey of 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride?
The InChIKey is ZSQFKVYKLJALEA-INPFGPJMSA-N. The full InChI is InChI=1S/C19H29NO.ClH/c1-14(2)7-6-11-20-12-10-15(3)16(4)19(20)17-8-5-9-18(21)13-17;/h5,8-9,13,15-16,19,21H,1,6-7,10-12H2,2-4H3;1H/t15?,16-,19-;/m0./s1.
What are the key properties of 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride?
3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride has a molecular weight of 323.91 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-3,4-dimethyl-1-(4-methylpent-4-enyl)piperidin-2-yl]phenol;hydrochloride is sourced from PubChem (CID 67947739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).