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

C24H32ClNO5 — CID 18986854

IUPACN-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C22H30ClNO.C2H2O4/c1-3-14-24(15-4-2)16-12-20-18-21(23)10-11-22(20)25-17-13-19-8-6-5-7-9-19;3-1(4)2(5)6/h5-11,18H,3-4,12-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXTGXNLMSCLNMCQ-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.78
Rot. Bonds11

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

N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (PubChem CID 18986854) has the molecular formula C24H32ClNO5 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
PubChem CID18986854
Molecular FormulaC24H32ClNO5
Molecular Weight449.98 g/mol
Exact Mass449.20
IUPAC NameN-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
SMILESCCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C22H30ClNO.C2H2O4/c1-3-14-24(15-4-2)16-12-20-18-21(23)10-11-22(20)25-17-13-19-8-6-5-7-9-19;3-1(4)2(5)6/h5-11,18H,3-4,12-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXTGXNLMSCLNMCQ-UHFFFAOYSA-N
XLogP4.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.78
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

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-[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
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-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The IUPAC name of N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid (CID 18986854) is N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The canonical SMILES for N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is CCCN(CCC)CCc1cc(Cl)ccc1OCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
The InChIKey is XTGXNLMSCLNMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO.C2H2O4/c1-3-14-24(15-4-2)16-12-20-18-21(23)10-11-22(20)25-17-13-19-8-6-5-7-9-19;3-1(4)2(5)6/h5-11,18H,3-4,12-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid?
N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid has a molecular weight of 449.98 g/mol, XLogP of 4.78, 11 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-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid is sourced from PubChem (CID 18986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).