N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

C20H27NO — CID 70635645

IUPACN-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCC1(OCCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C20H27NO/c1-3-5-13-20(22-16-4-2)14-11-19(12-15-20)21-17-18-9-7-6-8-10-18/h6-12,14,17H,3-5,13,15-16H2,1-2H3/b21-17+
InChIKeyBHYBRSSWBUCAHN-HEHNFIMWSA-N
MW297.44 g/mol
LogP5.30
Rot. Bonds8

About N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 70635645) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID70635645
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC NameN-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCC1(OCCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C20H27NO/c1-3-5-13-20(22-16-4-2)14-11-19(12-15-20)21-17-18-9-7-6-8-10-18/h6-12,14,17H,3-5,13,15-16H2,1-2H3/b21-17+
InChIKeyBHYBRSSWBUCAHN-HEHNFIMWSA-N
XLogP5.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
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 N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 70635645) is N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is CCCCC1(OCCC)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is BHYBRSSWBUCAHN-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H27NO/c1-3-5-13-20(22-16-4-2)14-11-19(12-15-20)21-17-18-9-7-6-8-10-18/h6-12,14,17H,3-5,13,15-16H2,1-2H3/b21-17+.
What are the key properties of N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 297.44 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-4-propoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 70635645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).