5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine

C14H17N3O — CID 80723413

IUPAC5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NC(C)c2ccncc2)c1
InChIInChI=1S/C14H17N3O/c1-10(11-3-5-16-6-4-11)17-13-7-12(15)8-14(9-13)18-2/h3-10,17H,15H2,1-2H3
InChIKeyAHCDEIXNOUVYAM-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.85
Rot. Bonds4

About 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine

5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine (PubChem CID 80723413) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
PubChem CID80723413
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NC(C)c2ccncc2)c1
InChIInChI=1S/C14H17N3O/c1-10(11-3-5-16-6-4-11)17-13-7-12(15)8-14(9-13)18-2/h3-10,17H,15H2,1-2H3
InChIKeyAHCDEIXNOUVYAM-UHFFFAOYSA-N
XLogP2.85
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.85
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-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 43524021
5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine
CID 80723403
3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline
CID 40545562
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
N-[1-(4-ethylphenyl)ethyl]-3,5-dimethoxyaniline
CID 43106299
4-ethoxy-3-methoxy-N-(1-pyridin-4-ylethyl)aniline
CID 43717339
3-methoxy-5-pyridin-4-ylaniline
CID 71490877
N-[(3,5-dimethoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 43181021
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
2,6-dichloro-4-(1-pyridin-4-ylethylamino)phenol
CID 107678914
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine?
The IUPAC name of 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine (CID 80723413) is 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine is COc1cc(N)cc(NC(C)c2ccncc2)c1.
What is the InChIKey of 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine?
The InChIKey is AHCDEIXNOUVYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10(11-3-5-16-6-4-11)17-13-7-12(15)8-14(9-13)18-2/h3-10,17H,15H2,1-2H3.
What are the key properties of 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine?
5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine has a molecular weight of 243.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 80723413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).