(E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine

C23H39N — CID 155207226

IUPAC(E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine
SMILESCC=CCNC/C(=C/CC(C)C(CC)C1=CC=C(C)CC1)CCC
InChIInChI=1S/C23H39N/c1-6-9-17-24-18-21(10-7-2)14-13-20(5)23(8-3)22-15-11-19(4)12-16-22/h6,9,11,14-15,20,23-24H,7-8,10,12-13,16-18H2,1-5H3/b9-6?,21-14+
InChIKeyQTEPAPZILHQFGR-KXGYRBDHSA-N
MW329.57 g/mol
LogP6.60
Rot. Bonds11

About (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine

(E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine (PubChem CID 155207226) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine
PubChem CID155207226
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name(E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine
SMILESCC=CCNC/C(=C/CC(C)C(CC)C1=CC=C(C)CC1)CCC
InChIInChI=1S/C23H39N/c1-6-9-17-24-18-21(10-7-2)14-13-20(5)23(8-3)22-15-11-19(4)12-16-22/h6,9,11,14-15,20,23-24H,7-8,10,12-13,16-18H2,1-5H3/b9-6?,21-14+
InChIKeyQTEPAPZILHQFGR-KXGYRBDHSA-N
XLogP6.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine?
The IUPAC name of (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine (CID 155207226) is (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine.
What is the SMILES notation for (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine?
The canonical SMILES for (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine is CC=CCNC/C(=C/CC(C)C(CC)C1=CC=C(C)CC1)CCC.
What is the InChIKey of (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine?
The InChIKey is QTEPAPZILHQFGR-KXGYRBDHSA-N. The full InChI is InChI=1S/C23H39N/c1-6-9-17-24-18-21(10-7-2)14-13-20(5)23(8-3)22-15-11-19(4)12-16-22/h6,9,11,14-15,20,23-24H,7-8,10,12-13,16-18H2,1-5H3/b9-6?,21-14+.
What are the key properties of (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine?
(E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine has a molecular weight of 329.57 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-2-enyl-5-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)-2-propyloct-2-en-1-amine is sourced from PubChem (CID 155207226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).