(3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine

C17H22N2O2 — CID 59992362

IUPAC(3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine
SMILESCC1C=C(Nc2ccccc2[N+](=O)[O-])[C@@H]2C[C@H](C)CC[C@@H]12
InChIInChI=1S/C17H22N2O2/c1-11-7-8-13-12(2)10-16(14(13)9-11)18-15-5-3-4-6-17(15)19(20)21/h3-6,10-14,18H,7-9H2,1-2H3/t11-,12?,13+,14-/m1/s1
InChIKeyLLCPLVGGAMFPKY-NIWMIYJQSA-N
MW286.37 g/mol
LogP4.59
Rot. Bonds3

About (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine

(3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine (PubChem CID 59992362) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine.

Molecular Properties

Compound Name(3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine
PubChem CID59992362
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine
SMILESCC1C=C(Nc2ccccc2[N+](=O)[O-])[C@@H]2C[C@H](C)CC[C@@H]12
InChIInChI=1S/C17H22N2O2/c1-11-7-8-13-12(2)10-16(14(13)9-11)18-15-5-3-4-6-17(15)19(20)21/h3-6,10-14,18H,7-9H2,1-2H3/t11-,12?,13+,14-/m1/s1
InChIKeyLLCPLVGGAMFPKY-NIWMIYJQSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-prop-1-en-2-ylcyclohexyl) N-(2-nitrophenyl)carbamate
CID 523205
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230407
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230404
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
N-(2,3-dimethylcyclohexyl)-2-nitroaniline
CID 43078427
2-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)-3-nitroaniline
CID 43719610
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
CID 139465701
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine?
The IUPAC name of (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine (CID 59992362) is (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine.
What is the SMILES notation for (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine?
The canonical SMILES for (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine is CC1C=C(Nc2ccccc2[N+](=O)[O-])[C@@H]2C[C@H](C)CC[C@@H]12.
What is the InChIKey of (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine?
The InChIKey is LLCPLVGGAMFPKY-NIWMIYJQSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-7-8-13-12(2)10-16(14(13)9-11)18-15-5-3-4-6-17(15)19(20)21/h3-6,10-14,18H,7-9H2,1-2H3/t11-,12?,13+,14-/m1/s1.
What are the key properties of (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine?
(3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine has a molecular weight of 286.37 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aR)-3,6-dimethyl-N-(2-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-3H-inden-1-amine is sourced from PubChem (CID 59992362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).