4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline

C21H29NO — CID 100852185

IUPAC4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)cc1
InChIInChI=1S/C21H29NO/c1-22(2)16-13-11-15(12-14-16)21-19-9-4-3-7-17(19)18-8-5-6-10-20(18)23-21/h7,11-14,18-21H,3-6,8-10H2,1-2H3/t18-,19+,20-,21+/m1/s1
InChIKeyFMGWLRGHPXVIMS-MHTWAQMVSA-N
MW311.47 g/mol
LogP5.11
Rot. Bonds2

About 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline

4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline (PubChem CID 100852185) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline
PubChem CID100852185
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)cc1
InChIInChI=1S/C21H29NO/c1-22(2)16-13-11-15(12-14-16)21-19-9-4-3-7-17(19)18-8-5-6-10-20(18)23-21/h7,11-14,18-21H,3-6,8-10H2,1-2H3/t18-,19+,20-,21+/m1/s1
InChIKeyFMGWLRGHPXVIMS-MHTWAQMVSA-N
XLogP5.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline (CID 100852185) is 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)cc1.
What is the InChIKey of 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline?
The InChIKey is FMGWLRGHPXVIMS-MHTWAQMVSA-N. The full InChI is InChI=1S/C21H29NO/c1-22(2)16-13-11-15(12-14-16)21-19-9-4-3-7-17(19)18-8-5-6-10-20(18)23-21/h7,11-14,18-21H,3-6,8-10H2,1-2H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline?
4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline has a molecular weight of 311.47 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,6R,6aS,10bR)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]-N,N-dimethylaniline is sourced from PubChem (CID 100852185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).