5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine

C15H19N3O — CID 114698467

IUPAC5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCc2ccncc2C)c1
InChIInChI=1S/C15H19N3O/c1-3-19-15-7-13(16)6-14(8-15)18-10-12-4-5-17-9-11(12)2/h4-9,18H,3,10,16H2,1-2H3
InChIKeyKHAFVMMXUZBKMQ-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.98
Rot. Bonds5

About 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine

5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine (PubChem CID 114698467) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine
PubChem CID114698467
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCc2ccncc2C)c1
InChIInChI=1S/C15H19N3O/c1-3-19-15-7-13(16)6-14(8-15)18-10-12-4-5-17-9-11(12)2/h4-9,18H,3,10,16H2,1-2H3
InChIKeyKHAFVMMXUZBKMQ-UHFFFAOYSA-N
XLogP2.98
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-1-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,2-diamine
CID 114698392
3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80739312
2-methyl-4-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,4-diamine
CID 114698439
3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80730750
5-ethoxy-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 80730449
ethyl 5-amino-2-[(3-methyl-4-pyridinyl)methylamino]benzoate
CID 114701709
3-amino-5-ethoxy-N-(3-methyl-4-pyridinyl)benzamide
CID 81091759
[3-[(3-amino-5-ethoxyanilino)methyl]phenyl]methanol
CID 107231766
3-N-butyl-5-ethoxybenzene-1,3-diamine
CID 80722072
2-ethoxy-6-[[(3-methyl-4-pyridinyl)methylamino]methyl]phenol
CID 114698563
5-ethoxy-3-N-(2-methylphenyl)benzene-1,3-diamine
CID 80721684
6-N-ethyl-4-N-[(3-methyl-4-pyridinyl)methyl]pyrimidine-4,6-diamine
CID 114702297

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine?
The IUPAC name of 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine (CID 114698467) is 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine is CCOc1cc(N)cc(NCc2ccncc2C)c1.
What is the InChIKey of 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine?
The InChIKey is KHAFVMMXUZBKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-3-19-15-7-13(16)6-14(8-15)18-10-12-4-5-17-9-11(12)2/h4-9,18H,3,10,16H2,1-2H3.
What are the key properties of 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine?
5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine has a molecular weight of 257.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 114698467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).