(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol

C18H27NO2 — CID 149029383

IUPAC(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
SMILESCOc1cccc([C@@]2(O)C[C@@H]3CC[C@@H](C3)[C@@H]2CN(C)C)c1
InChIInChI=1S/C18H27NO2/c1-19(2)12-17-14-8-7-13(9-14)11-18(17,20)15-5-4-6-16(10-15)21-3/h4-6,10,13-14,17,20H,7-9,11-12H2,1-3H3/t13-,14+,17+,18+/m1/s1
InChIKeyQFDJRKJHROWXEW-BODMPHMZSA-N
MW289.42 g/mol
LogP2.88
Rot. Bonds4

About (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol

(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol (PubChem CID 149029383) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
PubChem CID149029383
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
SMILESCOc1cccc([C@@]2(O)C[C@@H]3CC[C@@H](C3)[C@@H]2CN(C)C)c1
InChIInChI=1S/C18H27NO2/c1-19(2)12-17-14-8-7-13(9-14)11-18(17,20)15-5-4-6-16(10-15)21-3/h4-6,10,13-14,17,20H,7-9,11-12H2,1-3H3/t13-,14+,17+,18+/m1/s1
InChIKeyQFDJRKJHROWXEW-BODMPHMZSA-N
XLogP2.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-[5-methoxy-2-(trifluoromethoxy)phenyl]bicyclo[3.2.1]octan-3-ol
CID 148933090
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-4-[(4-methylphenyl)methyl]cyclohexan-1-ol;hydrochloride
CID 18980478
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
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,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol (CID 149029383) is (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol is COc1cccc([C@@]2(O)C[C@@H]3CC[C@@H](C3)[C@@H]2CN(C)C)c1.
What is the InChIKey of (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol?
The InChIKey is QFDJRKJHROWXEW-BODMPHMZSA-N. The full InChI is InChI=1S/C18H27NO2/c1-19(2)12-17-14-8-7-13(9-14)11-18(17,20)15-5-4-6-16(10-15)21-3/h4-6,10,13-14,17,20H,7-9,11-12H2,1-3H3/t13-,14+,17+,18+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol?
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol has a molecular weight of 289.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 149029383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).