3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine

C12H16N2 — CID 170336207

IUPAC3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine
SMILESC=C/C=C\C(C)Nc1cccc(N)c1
InChIInChI=1S/C12H16N2/c1-3-4-6-10(2)14-12-8-5-7-11(13)9-12/h3-10,14H,1,13H2,2H3/b6-4-
InChIKeyUPSMGNFEZNMEJL-XQRVVYSFSA-N
MW188.27 g/mol
LogP2.81
Rot. Bonds4

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

3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine (PubChem CID 170336207) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine
PubChem CID170336207
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine
SMILESC=C/C=C\C(C)Nc1cccc(N)c1
InChIInChI=1S/C12H16N2/c1-3-4-6-10(2)14-12-8-5-7-11(13)9-12/h3-10,14H,1,13H2,2H3/b6-4-
InChIKeyUPSMGNFEZNMEJL-XQRVVYSFSA-N
XLogP2.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.81
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

2-(3-aminoanilino)propanoic acid
CID 23338715
3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine
CID 54965501
3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 43524021
3-N-[1-(furan-2-yl)ethyl]benzene-1,3-diamine
CID 43535637
N-but-3-en-2-yl-3-iodoaniline
CID 107906518
3-N-benzhydrylbenzene-1,3-diamine
CID 43344281
3-N-(2-methylpropyl)benzene-1,3-diamine
CID 43132719
3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine
CID 62841671
3-N-(1-phenylpropyl)benzene-1,3-diamine
CID 55058097
3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
CID 106281307
3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142103
N-[(4Z)-hepta-4,6-dien-3-yl]aniline
CID 88908793

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine (CID 170336207) is 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine is C=C/C=C\C(C)Nc1cccc(N)c1.
What is the InChIKey of 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine?
The InChIKey is UPSMGNFEZNMEJL-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-4-6-10(2)14-12-8-5-7-11(13)9-12/h3-10,14H,1,13H2,2H3/b6-4-.
What are the key properties of 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine?
3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine has a molecular weight of 188.27 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3Z)-hexa-3,5-dien-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 170336207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).