2-prop-2-enimidoylbenzene-1,4-diamine

C9H11N3 — CID 176988538

IUPAC2-prop-2-enimidoylbenzene-1,4-diamine
SMILES[H]/N=C(\C=C)c1cc(N)ccc1N
InChIInChI=1S/C9H11N3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h2-5,11H,1,10,12H2/b11-8+
InChIKeyAVQDOSBJACWEKT-DHZHZOJOSA-N
MW161.21 g/mol
LogP1.40
Rot. Bonds2

About 2-prop-2-enimidoylbenzene-1,4-diamine

2-prop-2-enimidoylbenzene-1,4-diamine (PubChem CID 176988538) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-prop-2-enimidoylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-prop-2-enimidoylbenzene-1,4-diamine
PubChem CID176988538
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-prop-2-enimidoylbenzene-1,4-diamine
SMILES[H]/N=C(\C=C)c1cc(N)ccc1N
InChIInChI=1S/C9H11N3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h2-5,11H,1,10,12H2/b11-8+
InChIKeyAVQDOSBJACWEKT-DHZHZOJOSA-N
XLogP1.40
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzenecarboximidoyl)benzene-1,4-diamine
CID 142270797
2-fluoro-6-prop-2-enimidoylaniline
CID 176657806
4-chloro-3-(2-iminoethanimidoyl)aniline;methanamine
CID 176940665
2-(2-methoxybenzenecarboximidoyl)benzene-1,4-diamine
CID 155481805
4-amino-3-(2-oxoethanimidoyl)benzoic acid
CID 129107851
2-(3-methylbenzenecarboximidoyl)benzene-1,4-diamine
CID 155482417
4-[(E)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142077134
2-(1,3-thiazole-5-carboximidoyl)benzene-1,4-diamine
CID 155482379
ethane;2-methanimidoylbenzene-1,4-diamine
CID 143170721
2-(3-methylbut-2-en-2-yl)benzene-1,4-diamine;hydrochloride
CID 22593136
sodium 2,5-diaminobenzoate
CID 172707427
5-amino-2-prop-2-enoyloxybenzoic acid
CID 69379168

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enimidoylbenzene-1,4-diamine?
The IUPAC name of 2-prop-2-enimidoylbenzene-1,4-diamine (CID 176988538) is 2-prop-2-enimidoylbenzene-1,4-diamine.
What is the SMILES notation for 2-prop-2-enimidoylbenzene-1,4-diamine?
The canonical SMILES for 2-prop-2-enimidoylbenzene-1,4-diamine is [H]/N=C(\C=C)c1cc(N)ccc1N.
What is the InChIKey of 2-prop-2-enimidoylbenzene-1,4-diamine?
The InChIKey is AVQDOSBJACWEKT-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H11N3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h2-5,11H,1,10,12H2/b11-8+.
What are the key properties of 2-prop-2-enimidoylbenzene-1,4-diamine?
2-prop-2-enimidoylbenzene-1,4-diamine has a molecular weight of 161.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enimidoylbenzene-1,4-diamine is sourced from PubChem (CID 176988538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).