N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine

C15H16BrN3O2 — CID 80505167

IUPACN'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine
SMILESNC(CCNc1cc(Br)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H16BrN3O2/c16-12-6-7-15(19(20)21)14(10-12)18-9-8-13(17)11-4-2-1-3-5-11/h1-7,10,13,18H,8-9,17H2
InChIKeyRYSNIAYWRXCQRX-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.86
Rot. Bonds6

About N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine

N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine (PubChem CID 80505167) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine
PubChem CID80505167
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC NameN'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine
SMILESNC(CCNc1cc(Br)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H16BrN3O2/c16-12-6-7-15(19(20)21)14(10-12)18-9-8-13(17)11-4-2-1-3-5-11/h1-7,10,13,18H,8-9,17H2
InChIKeyRYSNIAYWRXCQRX-UHFFFAOYSA-N
XLogP3.86
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.86
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

5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
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N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505446
N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 115981556
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
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5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine?
The IUPAC name of N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine (CID 80505167) is N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine?
The canonical SMILES for N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine is NC(CCNc1cc(Br)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine?
The InChIKey is RYSNIAYWRXCQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-12-6-7-15(19(20)21)14(10-12)18-9-8-13(17)11-4-2-1-3-5-11/h1-7,10,13,18H,8-9,17H2.
What are the key properties of N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine?
N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine has a molecular weight of 350.22 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine is sourced from PubChem (CID 80505167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).