4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine

C12H15N3O — CID 143962913

IUPAC4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine
SMILESNc1ccc(OCC2=CCCN=C2)c(N)c1
InChIInChI=1S/C12H15N3O/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h2-4,6-7H,1,5,8,13-14H2
InChIKeyNCGNXFQIXINVHM-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.63
Rot. Bonds3

About 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine

4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine (PubChem CID 143962913) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine
PubChem CID143962913
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine
SMILESNc1ccc(OCC2=CCCN=C2)c(N)c1
InChIInChI=1S/C12H15N3O/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h2-4,6-7H,1,5,8,13-14H2
InChIKeyNCGNXFQIXINVHM-UHFFFAOYSA-N
XLogP1.63
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine?
The IUPAC name of 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine (CID 143962913) is 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine.
What is the SMILES notation for 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine?
The canonical SMILES for 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine is Nc1ccc(OCC2=CCCN=C2)c(N)c1.
What is the InChIKey of 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine?
The InChIKey is NCGNXFQIXINVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-10-3-4-12(11(14)6-10)16-8-9-2-1-5-15-7-9/h2-4,6-7H,1,5,8,13-14H2.
What are the key properties of 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine?
4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine has a molecular weight of 217.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine is sourced from PubChem (CID 143962913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).