(3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C15H21N3O2 — CID 62588294

IUPAC(3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCc1ccc([N+](=O)[O-])cc1N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C15H21N3O2/c1-10-2-5-14(18(19)20)7-15(10)17-8-11-3-4-13(16)6-12(11)9-17/h2,5,7,11-13H,3-4,6,8-9,16H2,1H3/t11-,12+,13?/m1/s1
InChIKeyCJMVZEBIKCOFSW-OJRHAOMCSA-N
MW275.35 g/mol
LogP2.47
Rot. Bonds2

About (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 62588294) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID62588294
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCc1ccc([N+](=O)[O-])cc1N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C15H21N3O2/c1-10-2-5-14(18(19)20)7-15(10)17-8-11-3-4-13(16)6-12(11)9-17/h2,5,7,11-13H,3-4,6,8-9,16H2,1H3/t11-,12+,13?/m1/s1
InChIKeyCJMVZEBIKCOFSW-OJRHAOMCSA-N
XLogP2.47
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
(3aR,7aS)-2-(2-chloro-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599554
(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 66094934
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 80744254
(3aR,7aS)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 79531109
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
3-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736390
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 62588294) is (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is Cc1ccc([N+](=O)[O-])cc1N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is CJMVZEBIKCOFSW-OJRHAOMCSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-2-5-14(18(19)20)7-15(10)17-8-11-3-4-13(16)6-12(11)9-17/h2,5,7,11-13H,3-4,6,8-9,16H2,1H3/t11-,12+,13?/m1/s1.
What are the key properties of (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 275.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 62588294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).