trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol

C19H31NO2 — CID 163525508

IUPACtrans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
SMILESCOc1cccc([C@]2(O)CCCC[C@@H](CN(C)C)C2(C)C)c1
InChIInChI=1S/C19H31NO2/c1-18(2)16(14-20(3)4)9-6-7-12-19(18,21)15-10-8-11-17(13-15)22-5/h8,10-11,13,16,21H,6-7,9,12,14H2,1-5H3/t16-,19+/m0/s1
InChIKeyDOKDTCFZFUMGQM-QFBILLFUSA-N
MW305.46 g/mol
LogP3.66
Rot. Bonds4

About trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol

trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol (PubChem CID 163525508) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
PubChem CID163525508
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nametrans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
SMILESCOc1cccc([C@]2(O)CCCC[C@@H](CN(C)C)C2(C)C)c1
InChIInChI=1S/C19H31NO2/c1-18(2)16(14-20(3)4)9-6-7-12-19(18,21)15-10-8-11-17(13-15)22-5/h8,10-11,13,16,21H,6-7,9,12,14H2,1-5H3/t16-,19+/m0/s1
InChIKeyDOKDTCFZFUMGQM-QFBILLFUSA-N
XLogP3.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
CID 3056585
cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1S,2S)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;trans-(1R,2R)-2-[dideuterio(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 158683076
2-benzyl-6-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 22221697
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
trans-(1R,2R)-2-(3-methoxyphenyl)-2-methylcyclohexan-1-amine
CID 121227280
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 66662522
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol?
The IUPAC name of trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol (CID 163525508) is trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol.
What is the SMILES notation for trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol?
The canonical SMILES for trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol is COc1cccc([C@]2(O)CCCC[C@@H](CN(C)C)C2(C)C)c1.
What is the InChIKey of trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol?
The InChIKey is DOKDTCFZFUMGQM-QFBILLFUSA-N. The full InChI is InChI=1S/C19H31NO2/c1-18(2)16(14-20(3)4)9-6-7-12-19(18,21)15-10-8-11-17(13-15)22-5/h8,10-11,13,16,21H,6-7,9,12,14H2,1-5H3/t16-,19+/m0/s1.
What are the key properties of trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol?
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol has a molecular weight of 305.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol is sourced from PubChem (CID 163525508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).