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

C22H36N2 — CID 67174652

IUPAC6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine
SMILESCCCC/N=C1\CCCC=C1C1(C(C)C)C=CC=C(C(C)C)C1N
InChIInChI=1S/C22H36N2/c1-6-7-15-24-20-13-9-8-12-19(20)22(17(4)5)14-10-11-18(16(2)3)21(22)23/h10-12,14,16-17,21H,6-9,13,15,23H2,1-5H3/b24-20+
InChIKeySIICIIRTMIWZAX-HIXSDJFHSA-N
MW328.54 g/mol
LogP5.46
Rot. Bonds6

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

6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 67174652) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine
PubChem CID67174652
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine
SMILESCCCC/N=C1\CCCC=C1C1(C(C)C)C=CC=C(C(C)C)C1N
InChIInChI=1S/C22H36N2/c1-6-7-15-24-20-13-9-8-12-19(20)22(17(4)5)14-10-11-18(16(2)3)21(22)23/h10-12,14,16-17,21H,6-9,13,15,23H2,1-5H3/b24-20+
InChIKeySIICIIRTMIWZAX-HIXSDJFHSA-N
XLogP5.46
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine (CID 67174652) is 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine is CCCC/N=C1\CCCC=C1C1(C(C)C)C=CC=C(C(C)C)C1N.
What is the InChIKey of 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is SIICIIRTMIWZAX-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H36N2/c1-6-7-15-24-20-13-9-8-12-19(20)22(17(4)5)14-10-11-18(16(2)3)21(22)23/h10-12,14,16-17,21H,6-9,13,15,23H2,1-5H3/b24-20+.
What are the key properties of 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine?
6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 328.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-butyliminocyclohexen-1-yl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 67174652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).