1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine

C18H20ClNO — CID 175270117

IUPAC1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine
SMILES[H]/N=C(\CCC)Cc1ccc(-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C18H20ClNO/c1-3-4-16(20)11-13-5-10-17(18(12-13)21-2)14-6-8-15(19)9-7-14/h5-10,12,20H,3-4,11H2,1-2H3/b20-16+
InChIKeyPYRKPDNNYGFEJI-CAPFRKAQSA-N
MW301.82 g/mol
LogP5.38
Rot. Bonds6

About 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine

1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine (PubChem CID 175270117) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine
PubChem CID175270117
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine
SMILES[H]/N=C(\CCC)Cc1ccc(-c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C18H20ClNO/c1-3-4-16(20)11-13-5-10-17(18(12-13)21-2)14-6-8-15(19)9-7-14/h5-10,12,20H,3-4,11H2,1-2H3/b20-16+
InChIKeyPYRKPDNNYGFEJI-CAPFRKAQSA-N
XLogP5.38
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.38
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-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine?
The IUPAC name of 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine (CID 175270117) is 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine?
The canonical SMILES for 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine is [H]/N=C(\CCC)Cc1ccc(-c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine?
The InChIKey is PYRKPDNNYGFEJI-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-3-4-16(20)11-13-5-10-17(18(12-13)21-2)14-6-8-15(19)9-7-14/h5-10,12,20H,3-4,11H2,1-2H3/b20-16+.
What are the key properties of 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine?
1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine has a molecular weight of 301.82 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-3-methoxyphenyl]pentan-2-imine is sourced from PubChem (CID 175270117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).