benzene-1,3-diamine

C6H8N2 — CID 7935

IUPACbenzene-1,3-diamine
SMILESNc1cccc(N)c1
InChIInChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
InChIKeyWZCQRUWWHSTZEM-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.85
Rot. Bonds

About benzene-1,3-diamine

benzene-1,3-diamine (PubChem CID 7935) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is benzene-1,3-diamine.

Molecular Properties

Compound Namebenzene-1,3-diamine
PubChem CID7935
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Namebenzene-1,3-diamine
SMILESNc1cccc(N)c1
InChIInChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
InChIKeyWZCQRUWWHSTZEM-UHFFFAOYSA-N
XLogP0.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
benzene-1,3-diamine;hydron;dichloride
CID 74764421
benzene-1,3-diamine;perchloric acid
CID 71405376
benzene-1,3-diamine;naphthalene-1,5-diamine
CID 139435132
benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine
CID 162067267
3-(3-aminophenyl)aniline;sulfane
CID 175159845
3-methylaniline
CID 7934
CID 141280926
CID 141280926
3-phosphanylaniline;hydrate
CID 172853905
(3-aminophenyl)azanium chloride
CID 139179659

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine?
The IUPAC name of benzene-1,3-diamine (CID 7935) is benzene-1,3-diamine.
What is the SMILES notation for benzene-1,3-diamine?
The canonical SMILES for benzene-1,3-diamine is Nc1cccc(N)c1.
What is the InChIKey of benzene-1,3-diamine?
The InChIKey is WZCQRUWWHSTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2.
What are the key properties of benzene-1,3-diamine?
benzene-1,3-diamine has a molecular weight of 108.14 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine is sourced from PubChem (CID 7935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).