1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine

C17H18BrN3O2 — CID 57042937

IUPAC1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine
SMILESNC1CCc2c(Br)cc([N+](=O)[O-])c(NCc3ccccc3)c2C1
InChIInChI=1S/C17H18BrN3O2/c18-15-9-16(21(22)23)17(14-8-12(19)6-7-13(14)15)20-10-11-4-2-1-3-5-11/h1-5,9,12,20H,6-8,10,19H2
InChIKeyOOWYTSRXTRSCOG-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.79
Rot. Bonds4

About 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine

1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine (PubChem CID 57042937) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine
PubChem CID57042937
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine
SMILESNC1CCc2c(Br)cc([N+](=O)[O-])c(NCc3ccccc3)c2C1
InChIInChI=1S/C17H18BrN3O2/c18-15-9-16(21(22)23)17(14-8-12(19)6-7-13(14)15)20-10-11-4-2-1-3-5-11/h1-5,9,12,20H,6-8,10,19H2
InChIKeyOOWYTSRXTRSCOG-UHFFFAOYSA-N
XLogP3.79
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.79
H-Bond Donors ≤ 52
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

N-benzyl-3,4-dinitroaniline
CID 3154285
8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 21253062
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15871447
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
CID 67802248
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 19696196
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
CID 82863062
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The IUPAC name of 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine (CID 57042937) is 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine.
What is the SMILES notation for 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The canonical SMILES for 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine is NC1CCc2c(Br)cc([N+](=O)[O-])c(NCc3ccccc3)c2C1.
What is the InChIKey of 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The InChIKey is OOWYTSRXTRSCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-15-9-16(21(22)23)17(14-8-12(19)6-7-13(14)15)20-10-11-4-2-1-3-5-11/h1-5,9,12,20H,6-8,10,19H2.
What are the key properties of 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine has a molecular weight of 376.25 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalene-1,7-diamine is sourced from PubChem (CID 57042937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).