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

C11H16BrN3O2 — CID 65343415

IUPACN'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O2/c1-2-5-13-6-7-14-10-8-9(12)3-4-11(10)15(16)17/h3-4,8,13-14H,2,5-7H2,1H3
InChIKeyMGZYXADECMUYGU-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.77
Rot. Bonds7

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

N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine (PubChem CID 65343415) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
PubChem CID65343415
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC NameN'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
SMILESCCCNCCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O2/c1-2-5-13-6-7-14-10-8-9(12)3-4-11(10)15(16)17/h3-4,8,13-14H,2,5-7H2,1H3
InChIKeyMGZYXADECMUYGU-UHFFFAOYSA-N
XLogP2.77
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
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CID 116644467
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
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3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127
5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine?
The IUPAC name of N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine (CID 65343415) is N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine?
The canonical SMILES for N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine is CCCNCCNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine?
The InChIKey is MGZYXADECMUYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-2-5-13-6-7-14-10-8-9(12)3-4-11(10)15(16)17/h3-4,8,13-14H,2,5-7H2,1H3.
What are the key properties of N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine?
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine has a molecular weight of 302.17 g/mol, XLogP of 2.77, 7 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)-N-propylethane-1,2-diamine is sourced from PubChem (CID 65343415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).