N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine

C21H28ClNO — CID 166635180

IUPACN-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIInChI=1S/C21H28ClNO/c1-4-13-23(14-5-2)15-12-17-10-11-20(22)19(16-17)18-8-6-7-9-21(18)24-3/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyIOJLDPRGTSPRBT-UHFFFAOYSA-N
MW345.91 g/mol
LogP5.68
Rot. Bonds9

About N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine

N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine (PubChem CID 166635180) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine
PubChem CID166635180
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC NameN-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIInChI=1S/C21H28ClNO/c1-4-13-23(14-5-2)15-12-17-10-11-20(22)19(16-17)18-8-6-7-9-21(18)24-3/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyIOJLDPRGTSPRBT-UHFFFAOYSA-N
XLogP5.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.91
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine?
The IUPAC name of N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine (CID 166635180) is N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine is CCCN(CCC)CCc1ccc(Cl)c(-c2ccccc2OC)c1.
What is the InChIKey of N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine?
The InChIKey is IOJLDPRGTSPRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO/c1-4-13-23(14-5-2)15-12-17-10-11-20(22)19(16-17)18-8-6-7-9-21(18)24-3/h6-11,16H,4-5,12-15H2,1-3H3.
What are the key properties of N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine?
N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine has a molecular weight of 345.91 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(2-methoxyphenyl)phenyl]ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 166635180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).