ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine

C18H34N2 — CID 142094947

IUPACethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine
SMILESC/C=C\C(=C/C)c1ccc(N)cc1N.CC.CC.CC
InChIInChI=1S/C12H16N2.3C2H6/c1-3-5-9(4-2)11-7-6-10(13)8-12(11)14;3*1-2/h3-8H,13-14H2,1-2H3;3*1-2H3/b5-3-,9-4+;;;
InChIKeyOBIDCLHNLWCRDM-HJBNMGMGSA-N
MW278.48 g/mol
LogP5.91
Rot. Bonds2

About ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine

ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine (PubChem CID 142094947) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine.

Molecular Properties

Compound Nameethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine
PubChem CID142094947
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC Nameethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine
SMILESC/C=C\C(=C/C)c1ccc(N)cc1N.CC.CC.CC
InChIInChI=1S/C12H16N2.3C2H6/c1-3-5-9(4-2)11-7-6-10(13)8-12(11)14;3*1-2/h3-8H,13-14H2,1-2H3;3*1-2H3/b5-3-,9-4+;;;
InChIKeyOBIDCLHNLWCRDM-HJBNMGMGSA-N
XLogP5.91
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.91
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

3-methyl-4-[(1E,3Z)-1-phenylpenta-1,3-dien-3-yl]aniline
CID 142037585
4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane
CID 164543959
but-2-yne;ethane;5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-hydrazinylaniline
CID 145019347
3,5-dichloro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]aniline
CID 163770557
4-[(E)-pent-3-en-2-yl]benzene-1,3-diamine
CID 13441752
(4-amino-2-methylphenyl)-(2,4-diaminophenyl)methanone
CID 163468215
2-[(E)-but-2-enimidoyl]-5-methylaniline
CID 143224208
[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
CID 61321408
2,4-diamino-N-methyl-N-pentan-3-ylbenzamide
CID 61093478
3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyaniline
CID 142867321
2,4-diamino-N-methyl-N-pyridin-4-ylbenzamide
CID 106934261
2,4-diamino-N-[3-(diethylamino)propyl]benzamide
CID 21398349

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine?
The IUPAC name of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine (CID 142094947) is ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine.
What is the SMILES notation for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine?
The canonical SMILES for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine is C/C=C\C(=C/C)c1ccc(N)cc1N.CC.CC.CC.
What is the InChIKey of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine?
The InChIKey is OBIDCLHNLWCRDM-HJBNMGMGSA-N. The full InChI is InChI=1S/C12H16N2.3C2H6/c1-3-5-9(4-2)11-7-6-10(13)8-12(11)14;3*1-2/h3-8H,13-14H2,1-2H3;3*1-2H3/b5-3-,9-4+;;;.
What are the key properties of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine?
ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine has a molecular weight of 278.48 g/mol, XLogP of 5.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 142094947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).