4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine

C13H15N3O — CID 22062010

IUPAC4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine
SMILESCOc1ccc(-c2ccc(N)cc2N)cc1N
InChIInChI=1S/C13H15N3O/c1-17-13-5-2-8(6-12(13)16)10-4-3-9(14)7-11(10)15/h2-7H,14-16H2,1H3
InChIKeyCYKHFKXKWZCQAF-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.11
Rot. Bonds2

About 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine

4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine (PubChem CID 22062010) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine
PubChem CID22062010
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine
SMILESCOc1ccc(-c2ccc(N)cc2N)cc1N
InChIInChI=1S/C13H15N3O/c1-17-13-5-2-8(6-12(13)16)10-4-3-9(14)7-11(10)15/h2-7H,14-16H2,1H3
InChIKeyCYKHFKXKWZCQAF-UHFFFAOYSA-N
XLogP2.11
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
5-(4-fluoro-2-methylphenyl)-2-methoxyaniline
CID 54971518
5-chloro-2-(3,4-dimethoxyphenyl)aniline
CID 81274731
2-amino-4-(2,4-diaminophenyl)phenol
CID 22062032
4-(4-amino-3-methylphenyl)benzene-1,3-diamine
CID 22061960
5-(2,5-dichlorophenyl)-2-methoxyaniline
CID 54971472
3-(4-methoxy-3-methylphenyl)-4-methylaniline
CID 55202323
3-(3,4-dimethoxyphenyl)-4-methylaniline
CID 39232128
5-chloro-2-(3-fluoro-4-methoxyphenyl)aniline
CID 81274573
3-fluoro-4-(4-methoxy-3-methylphenyl)aniline
CID 65436397
2-methoxy-5-(4-methyl-3-pyridinyl)aniline
CID 66272306
2-methoxy-5-(3-methyl-4-pyridinyl)aniline
CID 66278830

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine?
The IUPAC name of 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine (CID 22062010) is 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine.
What is the SMILES notation for 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine?
The canonical SMILES for 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine is COc1ccc(-c2ccc(N)cc2N)cc1N.
What is the InChIKey of 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine?
The InChIKey is CYKHFKXKWZCQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-17-13-5-2-8(6-12(13)16)10-4-3-9(14)7-11(10)15/h2-7H,14-16H2,1H3.
What are the key properties of 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine?
4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine has a molecular weight of 229.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine is sourced from PubChem (CID 22062010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).