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

C15H21N3O3 — CID 80744254

IUPAC(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCOc1cc(N2C[C@H]3CCC(N)C[C@H]3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-21-15-6-13(5-14(7-15)18(19)20)17-8-10-2-3-12(16)4-11(10)9-17/h5-7,10-12H,2-4,8-9,16H2,1H3/t10-,11+,12?/m1/s1
InChIKeyZNZZDCPZUBXMAC-UBNQGINQSA-N
MW291.35 g/mol
LogP2.17
Rot. Bonds3

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

(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 80744254) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID80744254
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCOc1cc(N2C[C@H]3CCC(N)C[C@H]3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-21-15-6-13(5-14(7-15)18(19)20)17-8-10-2-3-12(16)4-11(10)9-17/h5-7,10-12H,2-4,8-9,16H2,1H3/t10-,11+,12?/m1/s1
InChIKeyZNZZDCPZUBXMAC-UBNQGINQSA-N
XLogP2.17
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3aR,7aS)-2-(2-methyl-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 62588294
(3aR,7aS)-2-(2-iodo-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 66094934
(3aR,7aS)-2-(2-chloro-4-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43599554
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
CID 113336395
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
CID 81154887
(3aR,7aS)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 79531109
3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
CID 80743111
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-amine
CID 80743265
(4aS,7aS)-6-(3-ethoxy-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683914
[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
CID 80744262

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 80744254) is (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is COc1cc(N2C[C@H]3CCC(N)C[C@H]3C2)cc([N+](=O)[O-])c1.
What is the InChIKey of (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is ZNZZDCPZUBXMAC-UBNQGINQSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-15-6-13(5-14(7-15)18(19)20)17-8-10-2-3-12(16)4-11(10)9-17/h5-7,10-12H,2-4,8-9,16H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 291.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 80744254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).