(4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine

C20H29N — CID 134223126

IUPAC(4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine
SMILESC=C/C=C(\C)C(=C)CCNC(=C)C1=CCCC=C1CCC
InChIInChI=1S/C20H29N/c1-6-10-16(3)17(4)14-15-21-18(5)20-13-9-8-12-19(20)11-7-2/h6,10,12-13,21H,1,4-5,7-9,11,14-15H2,2-3H3/b16-10+
InChIKeyOFRFVDBYCMJJME-MHWRWJLKSA-N
MW283.46 g/mol
LogP5.61
Rot. Bonds9

About (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine

(4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine (PubChem CID 134223126) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine.

Molecular Properties

Compound Name(4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine
PubChem CID134223126
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name(4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine
SMILESC=C/C=C(\C)C(=C)CCNC(=C)C1=CCCC=C1CCC
InChIInChI=1S/C20H29N/c1-6-10-16(3)17(4)14-15-21-18(5)20-13-9-8-12-19(20)11-7-2/h6,10,12-13,21H,1,4-5,7-9,11,14-15H2,2-3H3/b16-10+
InChIKeyOFRFVDBYCMJJME-MHWRWJLKSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 129866570
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CID 10537737
5,6,7-Tetrahydroindole
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8-Hexahydroquinoline
CID 20226183
1,2,3,5-Tetrahydroquinoline
CID 20349835
10,13,14-Octahydrophenanthridine
CID 21863971
1,2,5,6,7,8-Hexahydroquinoline
CID 53784000
6,7,8,9-Tetrahydro-1-benzazepine
CID 67639352
(5Z)-2-N-tert-butyl-5-(6-methylcyclohexa-1,5-dien-1-yl)hepta-1,5-diene-2,3-diamine
CID 129060455
7,8-Hexahydro-2-quinolone
CID 129792648
N-[(Z)-4-methylpent-2-enyl]bicyclo[5.1.0]octa-1(8),2,7-trien-3-amine
CID 134224990

Frequently Asked Questions

What is the IUPAC name of (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine?
The IUPAC name of (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine (CID 134223126) is (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine.
What is the SMILES notation for (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine?
The canonical SMILES for (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine is C=C/C=C(\C)C(=C)CCNC(=C)C1=CCCC=C1CCC.
What is the InChIKey of (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine?
The InChIKey is OFRFVDBYCMJJME-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H29N/c1-6-10-16(3)17(4)14-15-21-18(5)20-13-9-8-12-19(20)11-7-2/h6,10,12-13,21H,1,4-5,7-9,11,14-15H2,2-3H3/b16-10+.
What are the key properties of (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine?
(4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine has a molecular weight of 283.46 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine is sourced from PubChem (CID 134223126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).