5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine

C14H23N3O — CID 80739096

IUPAC5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2CCN(C)CC2)c1
InChIInChI=1S/C14H23N3O/c1-17-5-3-11(4-6-17)10-16-13-7-12(15)8-14(9-13)18-2/h7-9,11,16H,3-6,10,15H2,1-2H3
InChIKeyNAYVACGVHIJYGK-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.03
Rot. Bonds4

About 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine

5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine (PubChem CID 80739096) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
PubChem CID80739096
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2CCN(C)CC2)c1
InChIInChI=1S/C14H23N3O/c1-17-5-3-11(4-6-17)10-16-13-7-12(15)8-14(9-13)18-2/h7-9,11,16H,3-6,10,15H2,1-2H3
InChIKeyNAYVACGVHIJYGK-UHFFFAOYSA-N
XLogP2.03
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.03
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-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
CID 80722168
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine
CID 80723151
5-methoxy-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80739266
3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine
CID 80736084
3-amino-5-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81089783
3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80726467
5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 80739281
3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
CID 80730753
5-ethoxy-3-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,3-diamine
CID 80739390
3-N-(cyclohexylmethyl)-5-ethoxybenzene-1,3-diamine
CID 80723108
5-ethoxy-3-N-[(4-ethylcyclohexyl)methyl]benzene-1,3-diamine
CID 80738399

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine (CID 80739096) is 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine is COc1cc(N)cc(NCC2CCN(C)CC2)c1.
What is the InChIKey of 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine?
The InChIKey is NAYVACGVHIJYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-17-5-3-11(4-6-17)10-16-13-7-12(15)8-14(9-13)18-2/h7-9,11,16H,3-6,10,15H2,1-2H3.
What are the key properties of 5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine?
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine has a molecular weight of 249.36 g/mol, XLogP of 2.03, 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-methylpiperidin-4-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 80739096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).