1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine

C14H22N2 — CID 134443678

IUPAC1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine
SMILES[H]/N=C/CC/C(=N\CCC)C1=CC=C(C)CC1
InChIInChI=1S/C14H22N2/c1-3-11-16-14(5-4-10-15)13-8-6-12(2)7-9-13/h6,8,10,15H,3-5,7,9,11H2,1-2H3/b15-10+,16-14+
InChIKeyAASPXBSLUVOJAT-YITIUYSNSA-N
MW218.34 g/mol
LogP3.93
Rot. Bonds6

About 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine

1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine (PubChem CID 134443678) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine.

Molecular Properties

Compound Name1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine
PubChem CID134443678
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine
SMILES[H]/N=C/CC/C(=N\CCC)C1=CC=C(C)CC1
InChIInChI=1S/C14H22N2/c1-3-11-16-14(5-4-10-15)13-8-6-12(2)7-9-13/h6,8,10,15H,3-5,7,9,11H2,1-2H3/b15-10+,16-14+
InChIKeyAASPXBSLUVOJAT-YITIUYSNSA-N
XLogP3.93
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine?
The IUPAC name of 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine (CID 134443678) is 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine.
What is the SMILES notation for 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine?
The canonical SMILES for 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine is [H]/N=C/CC/C(=N\CCC)C1=CC=C(C)CC1.
What is the InChIKey of 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine?
The InChIKey is AASPXBSLUVOJAT-YITIUYSNSA-N. The full InChI is InChI=1S/C14H22N2/c1-3-11-16-14(5-4-10-15)13-8-6-12(2)7-9-13/h6,8,10,15H,3-5,7,9,11H2,1-2H3/b15-10+,16-14+.
What are the key properties of 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine?
1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine has a molecular weight of 218.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexa-1,3-dien-1-yl)-N-propylbutane-1,4-diimine is sourced from PubChem (CID 134443678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).