4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid

C26H36ClNO5 — CID 18986873

IUPAC4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid
SMILESCCCN(CCC)CCCCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C24H34ClNO.C2H2O4/c1-3-16-26(17-4-2)18-9-8-12-22-20-23(25)13-14-24(22)27-19-15-21-10-6-5-7-11-21;3-1(4)2(5)6/h5-7,10-11,13-14,20H,3-4,8-9,12,15-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWJTLZZWQBJEIMA-UHFFFAOYSA-N
MW478.03 g/mol
LogP5.56
Rot. Bonds13

About 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid

4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid (PubChem CID 18986873) has the molecular formula C26H36ClNO5 and a molecular weight of 478.03 g/mol. Its IUPAC name is 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid
PubChem CID18986873
Molecular FormulaC26H36ClNO5
Molecular Weight478.03 g/mol
Exact Mass477.23
IUPAC Name4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid
SMILESCCCN(CCC)CCCCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C24H34ClNO.C2H2O4/c1-3-16-26(17-4-2)18-9-8-12-22-20-23(25)13-14-24(22)27-19-15-21-10-6-5-7-11-21;3-1(4)2(5)6/h5-7,10-11,13-14,20H,3-4,8-9,12,15-19H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWJTLZZWQBJEIMA-UHFFFAOYSA-N
XLogP5.56
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

MCPA-dimethylammonium
CID 62420
1-[2-(2-Chloro-6-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847238
N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine oxalate
CID 2934159
1-[4-(4-Chlorophenoxy)butyl]piperidine;oxalic acid
CID 24761474
3-[4-chloro-2-(2-phenylethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 12852637
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-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986855
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986865
N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986872
1-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
CID 18986899

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid?
The IUPAC name of 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid (CID 18986873) is 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid is CCCN(CCC)CCCCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid?
The InChIKey is WJTLZZWQBJEIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClNO.C2H2O4/c1-3-16-26(17-4-2)18-9-8-12-22-20-23(25)13-14-24(22)27-19-15-21-10-6-5-7-11-21;3-1(4)2(5)6/h5-7,10-11,13-14,20H,3-4,8-9,12,15-19H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid?
4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid has a molecular weight of 478.03 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(2-phenylethoxy)phenyl]-N,N-dipropylbutan-1-amine;oxalic acid is sourced from PubChem (CID 18986873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).