(Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine

C14H23N3O — CID 118549012

IUPAC(Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine
SMILESCC1=CNCC(/C(=C/NC2CCOCC2)CN)=C1
InChIInChI=1S/C14H23N3O/c1-11-6-12(9-16-8-11)13(7-15)10-17-14-2-4-18-5-3-14/h6,8,10,14,16-17H,2-5,7,9,15H2,1H3/b13-10+
InChIKeyLHIZXCHTGHMQRO-JLHYYAGUSA-N
MW249.36 g/mol
LogP1.03
Rot. Bonds4

About (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine

(Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine (PubChem CID 118549012) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine
PubChem CID118549012
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine
SMILESCC1=CNCC(/C(=C/NC2CCOCC2)CN)=C1
InChIInChI=1S/C14H23N3O/c1-11-6-12(9-16-8-11)13(7-15)10-17-14-2-4-18-5-3-14/h6,8,10,14,16-17H,2-5,7,9,15H2,1H3/b13-10+
InChIKeyLHIZXCHTGHMQRO-JLHYYAGUSA-N
XLogP1.03
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine?
The IUPAC name of (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine (CID 118549012) is (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine is CC1=CNCC(/C(=C/NC2CCOCC2)CN)=C1.
What is the InChIKey of (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine?
The InChIKey is LHIZXCHTGHMQRO-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11-6-12(9-16-8-11)13(7-15)10-17-14-2-4-18-5-3-14/h6,8,10,14,16-17H,2-5,7,9,15H2,1H3/b13-10+.
What are the key properties of (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine?
(Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine has a molecular weight of 249.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-methyl-1,2-dihydropyridin-3-yl)-N-(oxan-4-yl)prop-1-ene-1,3-diamine is sourced from PubChem (CID 118549012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).