N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine

C22H29Cl2NO — CID 10739385

IUPACN-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1
InChIInChI=1S/C22H29Cl2NO/c1-3-12-25(13-4-2)14-10-19-16-20(23)17-21(24)22(19)26-15-11-18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3
InChIKeyOUPQTYHOIFANCC-UHFFFAOYSA-N
MW394.39 g/mol
LogP6.28
Rot. Bonds11

About N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine

N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine (PubChem CID 10739385) has the molecular formula C22H29Cl2NO and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine
PubChem CID10739385
Molecular FormulaC22H29Cl2NO
Molecular Weight394.39 g/mol
Exact Mass393.16
IUPAC NameN-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1
InChIInChI=1S/C22H29Cl2NO/c1-3-12-25(13-4-2)14-10-19-16-20(23)17-21(24)22(19)26-15-11-18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3
InChIKeyOUPQTYHOIFANCC-UHFFFAOYSA-N
XLogP6.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine?
The IUPAC name of N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine (CID 10739385) is N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine is CCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1.
What is the InChIKey of N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine?
The InChIKey is OUPQTYHOIFANCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO/c1-3-12-25(13-4-2)14-10-19-16-20(23)17-21(24)22(19)26-15-11-18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3.
What are the key properties of N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine?
N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine has a molecular weight of 394.39 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 10739385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).