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

C24H31Cl2NO5 — CID 18986855

IUPACN-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C22H29Cl2NO.C2H2O4/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;3-1(4)2(5)6/h5-9,16-17H,3-4,10-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOFKUBWQAJFTGJP-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.43
Rot. Bonds11

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

N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (PubChem CID 18986855) has the molecular formula C24H31Cl2NO5 and a molecular weight of 484.42 g/mol. Its IUPAC name is N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
PubChem CID18986855
Molecular FormulaC24H31Cl2NO5
Molecular Weight484.42 g/mol
Exact Mass483.16
IUPAC NameN-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C22H29Cl2NO.C2H2O4/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;3-1(4)2(5)6/h5-9,16-17H,3-4,10-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOFKUBWQAJFTGJP-UHFFFAOYSA-N
XLogP5.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-Chloro-6-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847238
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
4-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]morpholine;oxalic acid
CID 18986847
N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986854
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986865
N,N-di-n-propyl-4-[5-chloro-2-(2-phenylethoxy)phenyl]butylamine oxalate
CID 18986873
1-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
CID 18986899
4-[3-(2-Chloro-6-methylphenoxy)propyl]morpholine oxalate
CID 2853099
1-[4-(2,6-Dichlorophenoxy)butyl]piperidine oxalate
CID 2865344
[4-(2,4-Dichloro-6-methylphenoxy)butyl]dimethylamine oxalate
CID 2934086
N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)-1-butanamine oxalate
CID 2934091
1-[2-(2,4-Dichlorophenoxy)ethyl]-3,5-dimethylpiperidine oxalate
CID 2934364

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (CID 18986855) is N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is CCCN(CCC)CCc1cc(Cl)cc(Cl)c1OCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The InChIKey is OFKUBWQAJFTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO.C2H2O4/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;3-1(4)2(5)6/h5-9,16-17H,3-4,10-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid has a molecular weight of 484.42 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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;oxalic acid is sourced from PubChem (CID 18986855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).