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

C18H23NO — CID 56924413

IUPACN-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCC1(OC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C18H23NO/c1-3-4-12-18(20-2)13-10-17(11-14-18)19-15-16-8-6-5-7-9-16/h5-11,13,15H,3-4,12,14H2,1-2H3/b19-15+
InChIKeyAHWXMGYOTFQECN-XDJHFCHBSA-N
MW269.39 g/mol
LogP4.52
Rot. Bonds6

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

N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 56924413) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID56924413
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC NameN-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCC1(OC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C18H23NO/c1-3-4-12-18(20-2)13-10-17(11-14-18)19-15-16-8-6-5-7-9-16/h5-11,13,15H,3-4,12,14H2,1-2H3/b19-15+
InChIKeyAHWXMGYOTFQECN-XDJHFCHBSA-N
XLogP4.52
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.52
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-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 56924413) is N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is CCCCC1(OC)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is AHWXMGYOTFQECN-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H23NO/c1-3-4-12-18(20-2)13-10-17(11-14-18)19-15-16-8-6-5-7-9-16/h5-11,13,15H,3-4,12,14H2,1-2H3/b19-15+.
What are the key properties of N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 269.39 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 56924413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).