5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine

C13H16N4 — CID 67060857

IUPAC5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine
SMILESNc1cccc(C(N)c2cc(N)cc(N)c2)c1
InChIInChI=1S/C13H16N4/c14-10-3-1-2-8(4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7,13H,14-17H2
InChIKeyIEEXNKMMGXRZJS-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.48
Rot. Bonds2

About 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine

5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine (PubChem CID 67060857) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine
PubChem CID67060857
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine
SMILESNc1cccc(C(N)c2cc(N)cc(N)c2)c1
InChIInChI=1S/C13H16N4/c14-10-3-1-2-8(4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7,13H,14-17H2
InChIKeyIEEXNKMMGXRZJS-UHFFFAOYSA-N
XLogP1.48
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diamine
CID 7935
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
3-[amino-(5-chloro-2-fluorophenyl)methyl]aniline
CID 116936598
3-[amino-(2,4-difluorophenyl)methyl]aniline
CID 116936583
(2S)-2-amino-2-(3-aminophenyl)ethanol
CID 66513825
3-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273208
3-[amino-(3-methylthiophen-2-yl)methyl]aniline
CID 116936643
benzene-1,3-diamine;hydron;dichloride
CID 74764421
3-[amino(1-benzofuran-3-yl)methyl]aniline
CID 116936632
(3-chlorophenyl)-(3,5-dichlorophenyl)methanamine
CID 115811895

Frequently Asked Questions

What is the IUPAC name of 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine?
The IUPAC name of 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine (CID 67060857) is 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine is Nc1cccc(C(N)c2cc(N)cc(N)c2)c1.
What is the InChIKey of 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine?
The InChIKey is IEEXNKMMGXRZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-10-3-1-2-8(4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7,13H,14-17H2.
What are the key properties of 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine?
5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine has a molecular weight of 228.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(3-aminophenyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 67060857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).