2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine

C17H24N2 — CID 88579793

IUPAC2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine
SMILES[H]/N=C/C(C=C)=C(/C=C)C1=CC(C(C)(C)CN)=CCC1
InChIInChI=1S/C17H24N2/c1-5-13(11-18)16(6-2)14-8-7-9-15(10-14)17(3,4)12-19/h5-6,9-11,18H,1-2,7-8,12,19H2,3-4H3/b16-13-,18-11+
InChIKeyQHKXVJLSAQRMRC-ZTZIGVKRSA-N
MW256.39 g/mol
LogP3.94
Rot. Bonds6

About 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine

2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine (PubChem CID 88579793) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine
PubChem CID88579793
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine
SMILES[H]/N=C/C(C=C)=C(/C=C)C1=CC(C(C)(C)CN)=CCC1
InChIInChI=1S/C17H24N2/c1-5-13(11-18)16(6-2)14-8-7-9-15(10-14)17(3,4)12-19/h5-6,9-11,18H,1-2,7-8,12,19H2,3-4H3/b16-13-,18-11+
InChIKeyQHKXVJLSAQRMRC-ZTZIGVKRSA-N
XLogP3.94
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine?
The IUPAC name of 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine (CID 88579793) is 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine?
The canonical SMILES for 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine is [H]/N=C/C(C=C)=C(/C=C)C1=CC(C(C)(C)CN)=CCC1.
What is the InChIKey of 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine?
The InChIKey is QHKXVJLSAQRMRC-ZTZIGVKRSA-N. The full InChI is InChI=1S/C17H24N2/c1-5-13(11-18)16(6-2)14-8-7-9-15(10-14)17(3,4)12-19/h5-6,9-11,18H,1-2,7-8,12,19H2,3-4H3/b16-13-,18-11+.
What are the key properties of 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine?
2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine has a molecular weight of 256.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3Z)-4-methanimidoylhexa-1,3,5-trien-3-yl]cyclohexa-1,5-dien-1-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 88579793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).