2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine

C15H17N3O2 — CID 83210971

IUPAC2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(Cc3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C15H17N3O2/c16-14-6-3-5-11-8-17(10-13(11)14)9-12-4-1-2-7-15(12)18(19)20/h1-2,4,7-8,10,14H,3,5-6,9,16H2
InChIKeyADJWCQGPESHUKS-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.78
Rot. Bonds3

About 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine

2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83210971) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83210971
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(Cc3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C15H17N3O2/c16-14-6-3-5-11-8-17(10-13(11)14)9-12-4-1-2-7-15(12)18(19)20/h1-2,4,7-8,10,14H,3,5-6,9,16H2
InChIKeyADJWCQGPESHUKS-UHFFFAOYSA-N
XLogP2.78
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.78
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

2-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-ol
CID 83209477
2-[(2-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83210010
2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212352
3-[(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]pyridine-2-carbonitrile
CID 83208150
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
2-[(4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83207921
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-[(2-methyl-3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine
CID 103113413
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
(1R)-7-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 59167873
2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213384
2-[(2-methyl-3-nitrophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83210011

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine (CID 83210971) is 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(Cc3ccccc3[N+](=O)[O-])cc21.
What is the InChIKey of 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is ADJWCQGPESHUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c16-14-6-3-5-11-8-17(10-13(11)14)9-12-4-1-2-7-15(12)18(19)20/h1-2,4,7-8,10,14H,3,5-6,9,16H2.
What are the key properties of 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 271.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83210971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).