N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

C25H34ClNO5 — CID 18986865

IUPACN-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1cc(Cl)ccc1OCCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C23H32ClNO.C2H2O4/c1-3-15-25(16-4-2)17-14-21-19-22(24)12-13-23(21)26-18-8-11-20-9-6-5-7-10-20;3-1(4)2(5)6/h5-7,9-10,12-13,19H,3-4,8,11,14-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBCKJSQOYHXNBMR-UHFFFAOYSA-N
MW464.00 g/mol
LogP5.17
Rot. Bonds12

About N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid

N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (PubChem CID 18986865) has the molecular formula C25H34ClNO5 and a molecular weight of 464.00 g/mol. Its IUPAC name is N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
PubChem CID18986865
Molecular FormulaC25H34ClNO5
Molecular Weight464.00 g/mol
Exact Mass463.21
IUPAC NameN-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1cc(Cl)ccc1OCCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C23H32ClNO.C2H2O4/c1-3-15-25(16-4-2)17-14-21-19-22(24)12-13-23(21)26-18-8-11-20-9-6-5-7-10-20;3-1(4)2(5)6/h5-7,9-10,12-13,19H,3-4,8,11,14-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBCKJSQOYHXNBMR-UHFFFAOYSA-N
XLogP5.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.00
LogP ≤ 55.17
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

N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine oxalate
CID 2934159
1-[4-(4-Chlorophenoxy)butyl]piperidine;oxalic acid
CID 24761474
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-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986872
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
oxalic acid;N-[2-[2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine
CID 18986909
N-[2-[3-fluoro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986916
2-[[(2R)-1-[4-[(3-chlorophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939779

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (CID 18986865) is N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is CCCN(CCC)CCc1cc(Cl)ccc1OCCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The InChIKey is BCKJSQOYHXNBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO.C2H2O4/c1-3-15-25(16-4-2)17-14-21-19-22(24)12-13-23(21)26-18-8-11-20-9-6-5-7-10-20;3-1(4)2(5)6/h5-7,9-10,12-13,19H,3-4,8,11,14-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid has a molecular weight of 464.00 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is sourced from PubChem (CID 18986865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).