N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine

C9H13N3O2 — CID 57030248

IUPACN'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H13N3O2/c10-5-6-11-7-8-1-3-9(4-2-8)12(13)14/h1-4,11H,5-7,10H2
InChIKeyGTABIVQKUMXCSY-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.64
Rot. Bonds5

About N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine

N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine (PubChem CID 57030248) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
PubChem CID57030248
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC NameN'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H13N3O2/c10-5-6-11-7-8-1-3-9(4-2-8)12(13)14/h1-4,11H,5-7,10H2
InChIKeyGTABIVQKUMXCSY-UHFFFAOYSA-N
XLogP0.64
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.64
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-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride
CID 67434643
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196

Frequently Asked Questions

What is the IUPAC name of N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine (CID 57030248) is N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine is NCCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine?
The InChIKey is GTABIVQKUMXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-5-6-11-7-8-1-3-9(4-2-8)12(13)14/h1-4,11H,5-7,10H2.
What are the key properties of N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine?
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine has a molecular weight of 195.22 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 57030248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).