N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine

C15H16BrN3O2 — CID 106511695

IUPACN'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine
SMILESNCCN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H16BrN3O2/c16-14-10-13(19(20)21)6-7-15(14)18(9-8-17)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,17H2
InChIKeyQKHNPFFEPYPAFG-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.32
Rot. Bonds6

About N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine

N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 106511695) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine
PubChem CID106511695
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC NameN'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine
SMILESNCCN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H16BrN3O2/c16-14-10-13(19(20)21)6-7-15(14)18(9-8-17)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,17H2
InChIKeyQKHNPFFEPYPAFG-UHFFFAOYSA-N
XLogP3.32
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide
CID 106511828
N'-benzyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511766
4-(aminomethyl)-N,N-dibenzyl-2-bromoaniline
CID 130164745
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
N'-benzyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 106511813
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511823
N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511810
N'-benzyl-N'-(6-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511752

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine (CID 106511695) is N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine is NCCN(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is QKHNPFFEPYPAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-14-10-13(19(20)21)6-7-15(14)18(9-8-17)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,17H2.
What are the key properties of N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine?
N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 350.22 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 106511695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).