N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine

C13H21N3O2 — CID 57007665

IUPACN'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
SMILESCCCCCNCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O2/c1-2-3-4-9-14-10-11-15-12-5-7-13(8-6-12)16(17)18/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyQBICKTIKPYGMRG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.79
Rot. Bonds9

About N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine

N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine (PubChem CID 57007665) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
PubChem CID57007665
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
SMILESCCCCCNCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O2/c1-2-3-4-9-14-10-11-15-12-5-7-13(8-6-12)16(17)18/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyQBICKTIKPYGMRG-UHFFFAOYSA-N
XLogP2.79
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.79
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

4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
N'-(4-chlorophenyl)-N-heptylethane-1,2-diamine
CID 54806314
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
N-octyl-N'-phenylethane-1,2-diamine
CID 115568749
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
5-(4-nitroanilino)pentanoic acid
CID 28972234

Frequently Asked Questions

What is the IUPAC name of N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine?
The IUPAC name of N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine (CID 57007665) is N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine.
What is the SMILES notation for N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine?
The canonical SMILES for N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine is CCCCCNCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine?
The InChIKey is QBICKTIKPYGMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-3-4-9-14-10-11-15-12-5-7-13(8-6-12)16(17)18/h5-8,14-15H,2-4,9-11H2,1H3.
What are the key properties of N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine?
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine is sourced from PubChem (CID 57007665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).