4-(4-nitrophenyl)butane-1,2-diamine

C10H15N3O2 — CID 13050183

IUPAC4-(4-nitrophenyl)butane-1,2-diamine
SMILESNCC(N)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H15N3O2/c11-7-9(12)4-1-8-2-5-10(6-3-8)13(14)15/h2-3,5-6,9H,1,4,7,11-12H2
InChIKeyPQVVOCQCDZSHDB-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.81
Rot. Bonds5

About 4-(4-nitrophenyl)butane-1,2-diamine

4-(4-nitrophenyl)butane-1,2-diamine (PubChem CID 13050183) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-(4-nitrophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name4-(4-nitrophenyl)butane-1,2-diamine
PubChem CID13050183
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-(4-nitrophenyl)butane-1,2-diamine
SMILESNCC(N)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H15N3O2/c11-7-9(12)4-1-8-2-5-10(6-3-8)13(14)15/h2-3,5-6,9H,1,4,7,11-12H2
InChIKeyPQVVOCQCDZSHDB-UHFFFAOYSA-N
XLogP0.81
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
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

3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
2-(4-nitrophenyl)ethylhydrazine;hydrochloride
CID 69415897
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine
CID 66228844
1-nitro-4-(3,5,6-trinitrohexyl)benzene
CID 57008185
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
ethane;1-nitro-4-propylbenzene
CID 123575523

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)butane-1,2-diamine?
The IUPAC name of 4-(4-nitrophenyl)butane-1,2-diamine (CID 13050183) is 4-(4-nitrophenyl)butane-1,2-diamine.
What is the SMILES notation for 4-(4-nitrophenyl)butane-1,2-diamine?
The canonical SMILES for 4-(4-nitrophenyl)butane-1,2-diamine is NCC(N)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)butane-1,2-diamine?
The InChIKey is PQVVOCQCDZSHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c11-7-9(12)4-1-8-2-5-10(6-3-8)13(14)15/h2-3,5-6,9H,1,4,7,11-12H2.
What are the key properties of 4-(4-nitrophenyl)butane-1,2-diamine?
4-(4-nitrophenyl)butane-1,2-diamine has a molecular weight of 209.25 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)butane-1,2-diamine is sourced from PubChem (CID 13050183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).