N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine

C14H20BrN3O2 — CID 63318624

IUPACN-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
SMILESCN(CCNc1ccc([N+](=O)[O-])cc1Br)C1CCCC1
InChIInChI=1S/C14H20BrN3O2/c1-17(11-4-2-3-5-11)9-8-16-14-7-6-12(18(19)20)10-13(14)15/h6-7,10-11,16H,2-5,8-9H2,1H3
InChIKeyZOLFQVBKWUCGML-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.64
Rot. Bonds6

About N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine

N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine (PubChem CID 63318624) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
PubChem CID63318624
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
SMILESCN(CCNc1ccc([N+](=O)[O-])cc1Br)C1CCCC1
InChIInChI=1S/C14H20BrN3O2/c1-17(11-4-2-3-5-11)9-8-16-14-7-6-12(18(19)20)10-13(14)15/h6-7,10-11,16H,2-5,8-9H2,1H3
InChIKeyZOLFQVBKWUCGML-UHFFFAOYSA-N
XLogP3.64
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
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

2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
CID 114890677
2-bromo-1-N-[2-[cyclopropyl(methyl)amino]ethyl]benzene-1,4-diamine
CID 62976081
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
N'-cyclopropyl-N'-methyl-N-(4-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62979922
2-[[cyclopropyl(methyl)amino]methyl]-4-nitro-N-propylaniline
CID 62183419
2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459089
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
N-(2-bromophenyl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62575788

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine (CID 63318624) is N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine is CN(CCNc1ccc([N+](=O)[O-])cc1Br)C1CCCC1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine?
The InChIKey is ZOLFQVBKWUCGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-17(11-4-2-3-5-11)9-8-16-14-7-6-12(18(19)20)10-13(14)15/h6-7,10-11,16H,2-5,8-9H2,1H3.
What are the key properties of N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine?
N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine has a molecular weight of 342.24 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 63318624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).