2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine

C12H14N2 — CID 143976036

IUPAC2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine
SMILESC=C/C=C(\C=C)Nc1ccccc1N
InChIInChI=1S/C12H14N2/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13/h3-9,14H,1-2,13H2/b10-7+
InChIKeyJBZVOUXCRNRWMM-JXMROGBWSA-N
MW186.26 g/mol
LogP2.94
Rot. Bonds4

About 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine

2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine (PubChem CID 143976036) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine
PubChem CID143976036
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine
SMILESC=C/C=C(\C=C)Nc1ccccc1N
InChIInChI=1S/C12H14N2/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13/h3-9,14H,1-2,13H2/b10-7+
InChIKeyJBZVOUXCRNRWMM-JXMROGBWSA-N
XLogP2.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068
acetylene;(E)-N-(2-aminophenyl)-2-ethenylbut-2-enamide;ethane
CID 143456973
N-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
CID 142199521
2-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenylaniline
CID 118027716
(Z)-3-(2-aminoanilino)pent-2-enal
CID 89064046
2-N-[(Z)-4,4-dimethylpent-2-en-3-yl]benzene-1,2-diamine
CID 170283618
1-amino-2-fluoro-4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]anthracene-9,10-dione
CID 143760672
1-(2-aminophenyl)-3-iodourea
CID 130470631
2-N-but-3-enylbenzene-1,2-diamine
CID 15062875
N-(2-aminophenyl)-1-phosphanylformamide;ethane
CID 90955856
(Z)-N-(2-aminophenyl)-2-methylidenepent-3-enamide
CID 89369812
N-(2-aminophenyl)-4-methylbenzamide;(3Z,5Z)-3-methylhepta-1,3,5-triene
CID 142988885

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine?
The IUPAC name of 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine (CID 143976036) is 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine is C=C/C=C(\C=C)Nc1ccccc1N.
What is the InChIKey of 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine?
The InChIKey is JBZVOUXCRNRWMM-JXMROGBWSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-7-10(4-2)14-12-9-6-5-8-11(12)13/h3-9,14H,1-2,13H2/b10-7+.
What are the key properties of 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine?
2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine has a molecular weight of 186.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,2-diamine is sourced from PubChem (CID 143976036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).