N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine

C13H21N3O2 — CID 18522688

IUPACN-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O2/c1-3-11(4-2)14-9-10-15-12-5-7-13(8-6-12)16(17)18/h5-8,11,14-15H,3-4,9-10H2,1-2H3
InChIKeyXDLJMYZLOLMILL-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.78
Rot. Bonds8

About N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine

N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine (PubChem CID 18522688) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
PubChem CID18522688
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O2/c1-3-11(4-2)14-9-10-15-12-5-7-13(8-6-12)16(17)18/h5-8,11,14-15H,3-4,9-10H2,1-2H3
InChIKeyXDLJMYZLOLMILL-UHFFFAOYSA-N
XLogP2.78
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.78
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'}

Analyze N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
CID 102254263
CID 102254263
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine?
The IUPAC name of N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine (CID 18522688) is N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine.
What is the SMILES notation for N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine?
The canonical SMILES for N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine is CCC(CC)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine?
The InChIKey is XDLJMYZLOLMILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-11(4-2)14-9-10-15-12-5-7-13(8-6-12)16(17)18/h5-8,11,14-15H,3-4,9-10H2,1-2H3.
What are the key properties of N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine?
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine is sourced from PubChem (CID 18522688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).