N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine

C16H16N2O2 — CID 23298449

IUPACN-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine
SMILESO=[N+]([O-])c1ccc2c(c1)C(NCc1ccccc1)CC2
InChIInChI=1S/C16H16N2O2/c19-18(20)14-8-6-13-7-9-16(15(13)10-14)17-11-12-4-2-1-3-5-12/h1-6,8,10,16-17H,7,9,11H2
InChIKeyHDBXTIZVWZQLOC-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.37
Rot. Bonds4

About N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine

N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine (PubChem CID 23298449) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine
PubChem CID23298449
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine
SMILESO=[N+]([O-])c1ccc2c(c1)C(NCc1ccccc1)CC2
InChIInChI=1S/C16H16N2O2/c19-18(20)14-8-6-13-7-9-16(15(13)10-14)17-11-12-4-2-1-3-5-12/h1-6,8,10,16-17H,7,9,11H2
InChIKeyHDBXTIZVWZQLOC-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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

1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 18330047
N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15871447
N-[(2-chloro-5-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43462323
N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
CID 23211051
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
(1R)-7-nitro-N-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 124854161
N,N-dimethyl-3-[[[(1S)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine
CID 124624696
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
2-bromo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011612
2-iodo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011610
trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol
CID 124625892

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine (CID 23298449) is N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine is O=[N+]([O-])c1ccc2c(c1)C(NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine?
The InChIKey is HDBXTIZVWZQLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-18(20)14-8-6-13-7-9-16(15(13)10-14)17-11-12-4-2-1-3-5-12/h1-6,8,10,16-17H,7,9,11H2.
What are the key properties of N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine?
N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine has a molecular weight of 268.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 23298449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).