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

C20H26ClNO — CID 166630505

IUPACN-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIInChI=1S/C20H26ClNO/c1-4-12-22(13-5-2)15-16-10-11-19(21)18(14-16)17-8-6-7-9-20(17)23-3/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyFLEOKEKDZHOOHG-UHFFFAOYSA-N
MW331.89 g/mol
LogP5.64
Rot. Bonds8

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

N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine (PubChem CID 166630505) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine
PubChem CID166630505
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC NameN-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1
InChIInChI=1S/C20H26ClNO/c1-4-12-22(13-5-2)15-16-10-11-19(21)18(14-16)17-8-6-7-9-20(17)23-3/h6-11,14H,4-5,12-13,15H2,1-3H3
InChIKeyFLEOKEKDZHOOHG-UHFFFAOYSA-N
XLogP5.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine (CID 166630505) is N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine is CCCN(CCC)Cc1ccc(Cl)c(-c2ccccc2OC)c1.
What is the InChIKey of N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine?
The InChIKey is FLEOKEKDZHOOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-4-12-22(13-5-2)15-16-10-11-19(21)18(14-16)17-8-6-7-9-20(17)23-3/h6-11,14H,4-5,12-13,15H2,1-3H3.
What are the key properties of N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine?
N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine has a molecular weight of 331.89 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(2-methoxyphenyl)phenyl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 166630505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).