4-methoxybenzene-1,3-diamine

C7H10N2O — CID 11976

IUPAC4-methoxybenzene-1,3-diamine
SMILESCOc1ccc(N)cc1N
InChIInChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3
InChIKeyBAHPQISAXRFLCL-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.86
Rot. Bonds1

About 4-methoxybenzene-1,3-diamine

4-methoxybenzene-1,3-diamine (PubChem CID 11976) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name4-methoxybenzene-1,3-diamine
PubChem CID11976
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name4-methoxybenzene-1,3-diamine
SMILESCOc1ccc(N)cc1N
InChIInChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3
InChIKeyBAHPQISAXRFLCL-UHFFFAOYSA-N
XLogP0.86
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

P-Anisidine
CID 7732
4-Ethoxyaniline
CID 9076
2,5-Diaminoanisole
CID 21379
2,4-Dinitroanisole
CID 8385
2-Methoxyaniline
CID 7000
1,3-Benzenediamine, 4-methoxy-, sulfate (1:1)
CID 38221
4-Hexyloxyaniline
CID 38360
2,4,6-Trinitroanisole
CID 11817
o-Phenetidine
CID 7203
2,4-Dimethoxyaniline
CID 17652
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
4-Anisidine hydrochloride
CID 2734956

Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzene-1,3-diamine?
The IUPAC name of 4-methoxybenzene-1,3-diamine (CID 11976) is 4-methoxybenzene-1,3-diamine.
What is the SMILES notation for 4-methoxybenzene-1,3-diamine?
The canonical SMILES for 4-methoxybenzene-1,3-diamine is COc1ccc(N)cc1N.
What is the InChIKey of 4-methoxybenzene-1,3-diamine?
The InChIKey is BAHPQISAXRFLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3.
What are the key properties of 4-methoxybenzene-1,3-diamine?
4-methoxybenzene-1,3-diamine has a molecular weight of 138.17 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzene-1,3-diamine is sourced from PubChem (CID 11976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).