N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

C18H20N2O2 — CID 18007288

IUPACN-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
SMILESO=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)CCC2
InChIInChI=1S/C18H20N2O2/c21-20(22)18-10-9-15-7-4-8-17(11-16(15)12-18)19-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,17,19H,4,7-8,11,13H2
InChIKeyOPEQXIZWYYQRCP-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.63
Rot. Bonds4

About N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine

N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (PubChem CID 18007288) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.

Molecular Properties

Compound NameN-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
PubChem CID18007288
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC NameN-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
SMILESO=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)CCC2
InChIInChI=1S/C18H20N2O2/c21-20(22)18-10-9-15-7-4-8-17(11-16(15)12-18)19-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,17,19H,4,7-8,11,13H2
InChIKeyOPEQXIZWYYQRCP-UHFFFAOYSA-N
XLogP3.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.63
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-5-nitro-2,3-dihydro-1H-inden-2-amine
CID 23211051
(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 54398610
1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 18330047
2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
CID 18007434
N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 23298449
(2S)-1-amino-1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-3-phenoxypropan-2-ol
CID 57016607
N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007334
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The IUPAC name of N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine (CID 18007288) is N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine.
What is the SMILES notation for N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The canonical SMILES for N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is O=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)CCC2.
What is the InChIKey of N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
The InChIKey is OPEQXIZWYYQRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-20(22)18-10-9-15-7-4-8-17(11-16(15)12-18)19-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,17,19H,4,7-8,11,13H2.
What are the key properties of N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine?
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine has a molecular weight of 296.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine is sourced from PubChem (CID 18007288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).