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

C19H25NO — CID 56924076

IUPACN-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCC1(OCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C19H25NO/c1-3-5-13-19(21-4-2)14-11-18(12-15-19)20-16-17-9-7-6-8-10-17/h6-12,14,16H,3-5,13,15H2,1-2H3/b20-16+
InChIKeyLTZQZQSGQBNBFB-CAPFRKAQSA-N
MW283.41 g/mol
LogP4.91
Rot. Bonds7

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

N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 56924076) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID56924076
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC NameN-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCC1(OCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C19H25NO/c1-3-5-13-19(21-4-2)14-11-18(12-15-19)20-16-17-9-7-6-8-10-17/h6-12,14,16H,3-5,13,15H2,1-2H3/b20-16+
InChIKeyLTZQZQSGQBNBFB-CAPFRKAQSA-N
XLogP4.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 54.91
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-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 56924076) is N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is CCCCC1(OCC)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is LTZQZQSGQBNBFB-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H25NO/c1-3-5-13-19(21-4-2)14-11-18(12-15-19)20-16-17-9-7-6-8-10-17/h6-12,14,16H,3-5,13,15H2,1-2H3/b20-16+.
What are the key properties of N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 283.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 56924076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).