N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine

C16H16N2O2 — CID 23211051

IUPACN-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
SMILESO=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)C2
InChIInChI=1S/C16H16N2O2/c19-18(20)16-7-6-13-8-15(9-14(13)10-16)17-11-12-4-2-1-3-5-12/h1-7,10,15,17H,8-9,11H2
InChIKeyZQVCLBNTPVUYPF-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.85
Rot. Bonds4

About N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine

N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine (PubChem CID 23211051) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound NameN-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
PubChem CID23211051
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
SMILESO=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)C2
InChIInChI=1S/C16H16N2O2/c19-18(20)16-7-6-13-8-15(9-14(13)10-16)17-11-12-4-2-1-3-5-12/h1-7,10,15,17H,8-9,11H2
InChIKeyZQVCLBNTPVUYPF-UHFFFAOYSA-N
XLogP2.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.85
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

N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15871447
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 18330047
N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 23298449
N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 103830677
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
CID 95608266

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine (CID 23211051) is N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine is O=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)C2.
What is the InChIKey of N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine?
The InChIKey is ZQVCLBNTPVUYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-18(20)16-7-6-13-8-15(9-14(13)10-16)17-11-12-4-2-1-3-5-12/h1-7,10,15,17H,8-9,11H2.
What are the key properties of N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine?
N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine has a molecular weight of 268.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 23211051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).