3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline

C21H25NO3 — CID 40823514

IUPAC3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline
SMILESCOc1ccc(OC)c2c1[C@@H](c1cccc(N)c1)O[C@H]1CCCC[C@@H]21
InChIInChI=1S/C21H25NO3/c1-23-17-10-11-18(24-2)20-19(17)15-8-3-4-9-16(15)25-21(20)13-6-5-7-14(22)12-13/h5-7,10-12,15-16,21H,3-4,8-9,22H2,1-2H3/t15-,16+,21-/m1/s1
InChIKeyBVMLGIDRODFNIZ-VWKPWSFCSA-N
MW339.44 g/mol
LogP4.43
Rot. Bonds3

About 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline

3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline (PubChem CID 40823514) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline.

Molecular Properties

Compound Name3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline
PubChem CID40823514
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline
SMILESCOc1ccc(OC)c2c1[C@@H](c1cccc(N)c1)O[C@H]1CCCC[C@@H]21
InChIInChI=1S/C21H25NO3/c1-23-17-10-11-18(24-2)20-19(17)15-8-3-4-9-16(15)25-21(20)13-6-5-7-14(22)12-13/h5-7,10-12,15-16,21H,3-4,8-9,22H2,1-2H3/t15-,16+,21-/m1/s1
InChIKeyBVMLGIDRODFNIZ-VWKPWSFCSA-N
XLogP4.43
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline?
The IUPAC name of 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline (CID 40823514) is 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline.
What is the SMILES notation for 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline?
The canonical SMILES for 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline is COc1ccc(OC)c2c1[C@@H](c1cccc(N)c1)O[C@H]1CCCC[C@@H]21.
What is the InChIKey of 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline?
The InChIKey is BVMLGIDRODFNIZ-VWKPWSFCSA-N. The full InChI is InChI=1S/C21H25NO3/c1-23-17-10-11-18(24-2)20-19(17)15-8-3-4-9-16(15)25-21(20)13-6-5-7-14(22)12-13/h5-7,10-12,15-16,21H,3-4,8-9,22H2,1-2H3/t15-,16+,21-/m1/s1.
What are the key properties of 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline?
3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline has a molecular weight of 339.44 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,6R,10bS)-7,10-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl]aniline is sourced from PubChem (CID 40823514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).