2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine

C20H37N — CID 118583246

IUPAC2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine
SMILESCCCC(CCC)C1=CC=CC(C(CCC)CCC)C1N
InChIInChI=1S/C20H37N/c1-5-10-16(11-6-2)18-14-9-15-19(20(18)21)17(12-7-3)13-8-4/h9,14-18,20H,5-8,10-13,21H2,1-4H3
InChIKeyIKDXGNHYONWMOI-UHFFFAOYSA-N
MW291.52 g/mol
LogP5.86
Rot. Bonds10

About 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine

2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 118583246) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine
PubChem CID118583246
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine
SMILESCCCC(CCC)C1=CC=CC(C(CCC)CCC)C1N
InChIInChI=1S/C20H37N/c1-5-10-16(11-6-2)18-14-9-15-19(20(18)21)17(12-7-3)13-8-4/h9,14-18,20H,5-8,10-13,21H2,1-4H3
InChIKeyIKDXGNHYONWMOI-UHFFFAOYSA-N
XLogP5.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine (CID 118583246) is 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine is CCCC(CCC)C1=CC=CC(C(CCC)CCC)C1N.
What is the InChIKey of 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is IKDXGNHYONWMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N/c1-5-10-16(11-6-2)18-14-9-15-19(20(18)21)17(12-7-3)13-8-4/h9,14-18,20H,5-8,10-13,21H2,1-4H3.
What are the key properties of 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine?
2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 291.52 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(heptan-4-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 118583246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).