1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine

C14H23N3O — CID 82731850

IUPAC1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine
SMILESCCC(N)C(c1cccnc1)N(C)C1CCOC1
InChIInChI=1S/C14H23N3O/c1-3-13(15)14(11-5-4-7-16-9-11)17(2)12-6-8-18-10-12/h4-5,7,9,12-14H,3,6,8,10,15H2,1-2H3
InChIKeyYGYSXJVYEOYGLR-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.58
Rot. Bonds5

About 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine

1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine (PubChem CID 82731850) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine
PubChem CID82731850
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine
SMILESCCC(N)C(c1cccnc1)N(C)C1CCOC1
InChIInChI=1S/C14H23N3O/c1-3-13(15)14(11-5-4-7-16-9-11)17(2)12-6-8-18-10-12/h4-5,7,9,12-14H,3,6,8,10,15H2,1-2H3
InChIKeyYGYSXJVYEOYGLR-UHFFFAOYSA-N
XLogP1.58
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine (CID 82731850) is 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine is CCC(N)C(c1cccnc1)N(C)C1CCOC1.
What is the InChIKey of 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine?
The InChIKey is YGYSXJVYEOYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-13(15)14(11-5-4-7-16-9-11)17(2)12-6-8-18-10-12/h4-5,7,9,12-14H,3,6,8,10,15H2,1-2H3.
What are the key properties of 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine?
1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine has a molecular weight of 249.36 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(oxolan-3-yl)-1-pyridin-3-ylbutane-1,2-diamine is sourced from PubChem (CID 82731850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).