3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine

C24H33NO — CID 143885429

IUPAC3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine
SMILESCO[C@]1(CCCN(C)C)c2ccccc2CCC[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H33NO/c1-19-13-15-21(16-14-19)23-12-7-10-20-9-5-6-11-22(20)24(23,26-4)17-8-18-25(2)3/h5-6,9,11,13-16,23H,7-8,10,12,17-18H2,1-4H3/t23-,24-/m1/s1
InChIKeyQYRZOAIIMUDBNN-DNQXCXABSA-N
MW351.53 g/mol
LogP5.30
Rot. Bonds6

About 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine

3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine (PubChem CID 143885429) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine
PubChem CID143885429
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine
SMILESCO[C@]1(CCCN(C)C)c2ccccc2CCC[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H33NO/c1-19-13-15-21(16-14-19)23-12-7-10-20-9-5-6-11-22(20)24(23,26-4)17-8-18-25(2)3/h5-6,9,11,13-16,23H,7-8,10,12,17-18H2,1-4H3/t23-,24-/m1/s1
InChIKeyQYRZOAIIMUDBNN-DNQXCXABSA-N
XLogP5.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine (CID 143885429) is 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine is CO[C@]1(CCCN(C)C)c2ccccc2CCC[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is QYRZOAIIMUDBNN-DNQXCXABSA-N. The full InChI is InChI=1S/C24H33NO/c1-19-13-15-21(16-14-19)23-12-7-10-20-9-5-6-11-22(20)24(23,26-4)17-8-18-25(2)3/h5-6,9,11,13-16,23H,7-8,10,12,17-18H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine?
3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 351.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,6R)-5-methoxy-6-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 143885429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).