(1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine

C17H23NO — CID 129404207

IUPAC(1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine
SMILESCOc1cccc(C2=C[C@H]3CC[C@@H](C3)[C@H]2N(C)C)c1
InChIInChI=1S/C17H23NO/c1-18(2)17-14-8-7-12(9-14)10-16(17)13-5-4-6-15(11-13)19-3/h4-6,10-12,14,17H,7-9H2,1-3H3/t12-,14-,17+/m0/s1
InChIKeyFTDCKLXWWPNZFR-RVSPLBMKSA-N
MW257.38 g/mol
LogP3.44
Rot. Bonds3

About (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine

(1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine (PubChem CID 129404207) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine.

Molecular Properties

Compound Name(1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine
PubChem CID129404207
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine
SMILESCOc1cccc(C2=C[C@H]3CC[C@@H](C3)[C@H]2N(C)C)c1
InChIInChI=1S/C17H23NO/c1-18(2)17-14-8-7-12(9-14)10-16(17)13-5-4-6-15(11-13)19-3/h4-6,10-12,14,17H,7-9H2,1-3H3/t12-,14-,17+/m0/s1
InChIKeyFTDCKLXWWPNZFR-RVSPLBMKSA-N
XLogP3.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methoxyphenyl)-4-methylbicyclo[3.2.1]oct-2-ene
CID 173469568
1-[(2S)-3-(3-methoxyphenyl)-2-bicyclo[3.2.1]oct-3-enyl]-N,N-dimethylmethanamine
CID 140615931
5-(3-methoxyphenyl)bicyclo[2.2.2]oct-5-en-2-ol
CID 141218272
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
[3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate
CID 122605758
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
3-[3-(3-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66882259
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
(1S,5R)-8-(dimethylamino)-N-[2-(3-methoxyphenyl)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 74232773
5-cyclopropyl-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 19658006

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine?
The IUPAC name of (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine (CID 129404207) is (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine.
What is the SMILES notation for (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine?
The canonical SMILES for (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine is COc1cccc(C2=C[C@H]3CC[C@@H](C3)[C@H]2N(C)C)c1.
What is the InChIKey of (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine?
The InChIKey is FTDCKLXWWPNZFR-RVSPLBMKSA-N. The full InChI is InChI=1S/C17H23NO/c1-18(2)17-14-8-7-12(9-14)10-16(17)13-5-4-6-15(11-13)19-3/h4-6,10-12,14,17H,7-9H2,1-3H3/t12-,14-,17+/m0/s1.
What are the key properties of (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine?
(1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine has a molecular weight of 257.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine is sourced from PubChem (CID 129404207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).