N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine

C12H17N5 — CID 118228457

IUPACN'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine
SMILESNC(NC(N)c1ccncc1)C1=CCNC=C1
InChIInChI=1S/C12H17N5/c13-11(9-1-5-15-6-2-9)17-12(14)10-3-7-16-8-4-10/h1-7,11-12,16-17H,8,13-14H2
InChIKeyKISBKXFPBKCAAD-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.04
Rot. Bonds4

About N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine

N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine (PubChem CID 118228457) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine.

Molecular Properties

Compound NameN'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine
PubChem CID118228457
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC NameN'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine
SMILESNC(NC(N)c1ccncc1)C1=CCNC=C1
InChIInChI=1S/C12H17N5/c13-11(9-1-5-15-6-2-9)17-12(14)10-3-7-16-8-4-10/h1-7,11-12,16-17H,8,13-14H2
InChIKeyKISBKXFPBKCAAD-UHFFFAOYSA-N
XLogP-0.04
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine?
The IUPAC name of N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine (CID 118228457) is N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine.
What is the SMILES notation for N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine?
The canonical SMILES for N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine is NC(NC(N)c1ccncc1)C1=CCNC=C1.
What is the InChIKey of N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine?
The InChIKey is KISBKXFPBKCAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c13-11(9-1-5-15-6-2-9)17-12(14)10-3-7-16-8-4-10/h1-7,11-12,16-17H,8,13-14H2.
What are the key properties of N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine?
N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine has a molecular weight of 231.30 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(pyridin-4-yl)methyl]-1-(1,2-dihydropyridin-4-yl)methanediamine is sourced from PubChem (CID 118228457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).