N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine

C9H18N4 — CID 129134728

IUPACN'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine
SMILESCC(CNCN)C1C=CN=CC1N
InChIInChI=1S/C9H18N4/c1-7(4-13-6-10)8-2-3-12-5-9(8)11/h2-3,5,7-9,13H,4,6,10-11H2,1H3
InChIKeyCRCJSJVTQAWRNR-UHFFFAOYSA-N
MW182.27 g/mol
LogP-0.33
Rot. Bonds4

About N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine

N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine (PubChem CID 129134728) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine.

Molecular Properties

Compound NameN'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine
PubChem CID129134728
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC NameN'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine
SMILESCC(CNCN)C1C=CN=CC1N
InChIInChI=1S/C9H18N4/c1-7(4-13-6-10)8-2-3-12-5-9(8)11/h2-3,5,7-9,13H,4,6,10-11H2,1H3
InChIKeyCRCJSJVTQAWRNR-UHFFFAOYSA-N
XLogP-0.33
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine?
The IUPAC name of N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine (CID 129134728) is N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine.
What is the SMILES notation for N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine?
The canonical SMILES for N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine is CC(CNCN)C1C=CN=CC1N.
What is the InChIKey of N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine?
The InChIKey is CRCJSJVTQAWRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-7(4-13-6-10)8-2-3-12-5-9(8)11/h2-3,5,7-9,13H,4,6,10-11H2,1H3.
What are the key properties of N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine?
N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine has a molecular weight of 182.27 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-amino-3,4-dihydropyridin-4-yl)propyl]methanediamine is sourced from PubChem (CID 129134728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).