(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride

C17H28ClNO2 — CID 70216938

IUPAC(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
SMILESCOc1cccc([C@]2(O)C[C@@H](C)CC[C@H]2CN(C)C)c1.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-13-8-9-15(12-18(2)3)17(19,11-13)14-6-5-7-16(10-14)20-4;/h5-7,10,13,15,19H,8-9,11-12H2,1-4H3;1H/t13-,15-,17+;/m0./s1
InChIKeyISFZZSTVAAOUQM-QXXZOGQOSA-N
MW313.87 g/mol
LogP3.30
Rot. Bonds4

About (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride

(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride (PubChem CID 70216938) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
PubChem CID70216938
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
SMILESCOc1cccc([C@]2(O)C[C@@H](C)CC[C@H]2CN(C)C)c1.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-13-8-9-15(12-18(2)3)17(19,11-13)14-6-5-7-16(10-14)20-4;/h5-7,10,13,15,19H,8-9,11-12H2,1-4H3;1H/t13-,15-,17+;/m0./s1
InChIKeyISFZZSTVAAOUQM-QXXZOGQOSA-N
XLogP3.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride with MolForge

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Related Compounds

3-[(1R,2R,5R)-2-[(dimethylamino)methyl]-1-hydroxy-5-methylcyclohexyl]phenol
CID 150361080
1-(3-methoxyphenyl)-2,5-dimethylcyclohexan-1-ol
CID 64756237
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
CID 149029383
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-ol;hydrochloride
CID 11725292
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-4-[(4-methylphenyl)methyl]cyclohexan-1-ol;hydrochloride
CID 18980478
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride?
The IUPAC name of (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride (CID 70216938) is (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride.
What is the SMILES notation for (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride?
The canonical SMILES for (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride is COc1cccc([C@]2(O)C[C@@H](C)CC[C@H]2CN(C)C)c1.Cl.
What is the InChIKey of (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride?
The InChIKey is ISFZZSTVAAOUQM-QXXZOGQOSA-N. The full InChI is InChI=1S/C17H27NO2.ClH/c1-13-8-9-15(12-18(2)3)17(19,11-13)14-6-5-7-16(10-14)20-4;/h5-7,10,13,15,19H,8-9,11-12H2,1-4H3;1H/t13-,15-,17+;/m0./s1.
What are the key properties of (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride?
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 70216938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).