(1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine

C18H23N3 — CID 89331513

IUPAC(1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)C(/C(=C)C)=C(\c1ccccc1)N(C)N
InChIInChI=1S/C18H23N3/c1-5-9-15(12-13-19)17(14(2)3)18(21(4)20)16-10-7-6-8-11-16/h5-13H,1-2,19-20H2,3-4H3/b13-12-,15-9+,18-17+
InChIKeyWLKNVDQTHAMXEQ-OUCZOBOPSA-N
MW281.40 g/mol
LogP3.36
Rot. Bonds6

About (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine

(1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine (PubChem CID 89331513) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine
PubChem CID89331513
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name(1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)C(/C(=C)C)=C(\c1ccccc1)N(C)N
InChIInChI=1S/C18H23N3/c1-5-9-15(12-13-19)17(14(2)3)18(21(4)20)16-10-7-6-8-11-16/h5-13H,1-2,19-20H2,3-4H3/b13-12-,15-9+,18-17+
InChIKeyWLKNVDQTHAMXEQ-OUCZOBOPSA-N
XLogP3.36
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine (CID 89331513) is (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/N)C(/C(=C)C)=C(\c1ccccc1)N(C)N.
What is the InChIKey of (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine?
The InChIKey is WLKNVDQTHAMXEQ-OUCZOBOPSA-N. The full InChI is InChI=1S/C18H23N3/c1-5-9-15(12-13-19)17(14(2)3)18(21(4)20)16-10-7-6-8-11-16/h5-13H,1-2,19-20H2,3-4H3/b13-12-,15-9+,18-17+.
What are the key properties of (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine?
(1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine has a molecular weight of 281.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-[(1E)-1-[amino(methyl)amino]-3-methyl-1-phenylbuta-1,3-dien-2-yl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89331513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).