(1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C22H33NO2 — CID 22799140

IUPAC(1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CC[C@H]2C(CCc3cccc(N)c3)C(=O)CC[C@]12C
InChIInChI=1S/C22H33NO2/c1-21(2,3)25-20-11-10-18-17(19(24)12-13-22(18,20)4)9-8-15-6-5-7-16(23)14-15/h5-7,14,17-18,20H,8-13,23H2,1-4H3/t17?,18-,20-,22-/m0/s1
InChIKeyFSTMJZMKVISANN-GEMLBAIUSA-N
MW343.51 g/mol
LogP4.78
Rot. Bonds4

About (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 22799140) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID22799140
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CC[C@H]2C(CCc3cccc(N)c3)C(=O)CC[C@]12C
InChIInChI=1S/C22H33NO2/c1-21(2,3)25-20-11-10-18-17(19(24)12-13-22(18,20)4)9-8-15-6-5-7-16(23)14-15/h5-7,14,17-18,20H,8-13,23H2,1-4H3/t17?,18-,20-,22-/m0/s1
InChIKeyFSTMJZMKVISANN-GEMLBAIUSA-N
XLogP4.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 22799140) is (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)(C)O[C@H]1CC[C@H]2C(CCc3cccc(N)c3)C(=O)CC[C@]12C.
What is the InChIKey of (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is FSTMJZMKVISANN-GEMLBAIUSA-N. The full InChI is InChI=1S/C22H33NO2/c1-21(2,3)25-20-11-10-18-17(19(24)12-13-22(18,20)4)9-8-15-6-5-7-16(23)14-15/h5-7,14,17-18,20H,8-13,23H2,1-4H3/t17?,18-,20-,22-/m0/s1.
What are the key properties of (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 343.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 22799140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).