N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

C21H29NO — CID 56924112

IUPACN-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCOC1(CCCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C21H29NO/c1-3-5-14-21(23-17-6-4-2)15-12-20(13-16-21)22-18-19-10-8-7-9-11-19/h7-13,15,18H,3-6,14,16-17H2,1-2H3/b22-18+
InChIKeyQEQZIMFOIZKHQM-RELWKKBWSA-N
MW311.47 g/mol
LogP5.70
Rot. Bonds9

About N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 56924112) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID56924112
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCOC1(CCCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C21H29NO/c1-3-5-14-21(23-17-6-4-2)15-12-20(13-16-21)22-18-19-10-8-7-9-11-19/h7-13,15,18H,3-6,14,16-17H2,1-2H3/b22-18+
InChIKeyQEQZIMFOIZKHQM-RELWKKBWSA-N
XLogP5.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
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 N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 56924112) is N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is CCCCOC1(CCCC)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is QEQZIMFOIZKHQM-RELWKKBWSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-5-14-21(23-17-6-4-2)15-12-20(13-16-21)22-18-19-10-8-7-9-11-19/h7-13,15,18H,3-6,14,16-17H2,1-2H3/b22-18+.
What are the key properties of N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 311.47 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-4-butylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 56924112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).