benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine

C18H25N7 — CID 162067267

IUPACbenzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine
SMILESNc1ccc(N)c(N)c1.Nc1ccc(N)cc1.Nc1cccc(N)c1
InChIInChI=1S/C6H9N3.2C6H8N2/c7-4-1-2-5(8)6(9)3-4;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5/h1-3H,7-9H2;2*1-4H,7-8H2
InChIKeyZAPTVLNGZIJIAS-UHFFFAOYSA-N
MW339.45 g/mol
LogP2.14
Rot. Bonds

About benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine

benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine (PubChem CID 162067267) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine.

Molecular Properties

Compound Namebenzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine
PubChem CID162067267
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Namebenzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine
SMILESNc1ccc(N)c(N)c1.Nc1ccc(N)cc1.Nc1cccc(N)c1
InChIInChI=1S/C6H9N3.2C6H8N2/c7-4-1-2-5(8)6(9)3-4;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5/h1-3H,7-9H2;2*1-4H,7-8H2
InChIKeyZAPTVLNGZIJIAS-UHFFFAOYSA-N
XLogP2.14
TPSA182.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.45
LogP ≤ 52.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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
benzene-1,3-diamine;hydron;dichloride
CID 74764421
benzene-1,3-diamine;naphthalene-1,5-diamine
CID 139435132
3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine
CID 174818324
aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine
CID 160814118
benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine
CID 162038302
4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
CID 18353599
(3-aminophenyl)-(4-aminophenyl)methanone;bis(4-aminophenyl)methanone
CID 160593593
(3-aminophenyl)-(4-aminophenyl)methanone;bis(3-aminophenyl)methanone
CID 69316817

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine?
The IUPAC name of benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine (CID 162067267) is benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine.
What is the SMILES notation for benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine?
The canonical SMILES for benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine is Nc1ccc(N)c(N)c1.Nc1ccc(N)cc1.Nc1cccc(N)c1.
What is the InChIKey of benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine?
The InChIKey is ZAPTVLNGZIJIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3.2C6H8N2/c7-4-1-2-5(8)6(9)3-4;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5/h1-3H,7-9H2;2*1-4H,7-8H2.
What are the key properties of benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine?
benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine has a molecular weight of 339.45 g/mol, XLogP of 2.14, 0 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine is sourced from PubChem (CID 162067267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).