1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine

C13H20N4O2 — CID 141141800

IUPAC1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine
SMILESCCCN(Cc1ccc(CN)cc1)C(N)=C[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2/c1-2-7-16(13(15)10-17(18)19)9-12-5-3-11(8-14)4-6-12/h3-6,10H,2,7-9,14-15H2,1H3
InChIKeyOIFUEEVHFKFHFQ-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.39
Rot. Bonds7

About 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine

1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine (PubChem CID 141141800) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine
PubChem CID141141800
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine
SMILESCCCN(Cc1ccc(CN)cc1)C(N)=C[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2/c1-2-7-16(13(15)10-17(18)19)9-12-5-3-11(8-14)4-6-12/h3-6,10H,2,7-9,14-15H2,1H3
InChIKeyOIFUEEVHFKFHFQ-UHFFFAOYSA-N
XLogP1.39
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine?
The IUPAC name of 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine (CID 141141800) is 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine.
What is the SMILES notation for 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine?
The canonical SMILES for 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine is CCCN(Cc1ccc(CN)cc1)C(N)=C[N+](=O)[O-].
What is the InChIKey of 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine?
The InChIKey is OIFUEEVHFKFHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-7-16(13(15)10-17(18)19)9-12-5-3-11(8-14)4-6-12/h3-6,10H,2,7-9,14-15H2,1H3.
What are the key properties of 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine?
1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine has a molecular weight of 264.33 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[[4-(aminomethyl)phenyl]methyl]-2-nitro-1-N'-propylethene-1,1-diamine is sourced from PubChem (CID 141141800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).