2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid

C19H22ClNO5 — CID 17367527

IUPAC2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2cccc(Cl)c2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C17H20ClNO.C2H2O4/c1-13-10-15(6-7-17(13)20-2)12-19-9-8-14-4-3-5-16(18)11-14;3-1(4)2(5)6/h3-7,10-11,19H,8-9,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUMWCPYBUZOTFAL-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.14
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid

2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid (PubChem CID 17367527) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid
PubChem CID17367527
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Name2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2cccc(Cl)c2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C17H20ClNO.C2H2O4/c1-13-10-15(6-7-17(13)20-2)12-19-9-8-14-4-3-5-16(18)11-14;3-1(4)2(5)6/h3-7,10-11,19H,8-9,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUMWCPYBUZOTFAL-UHFFFAOYSA-N
XLogP3.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
2-(3-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367883
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
1-[(3-chlorophenyl)methyl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111176536
1-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;oxalic acid
CID 17365854
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
N-benzyl-2-(3-chlorophenyl)ethanamine
CID 39349071
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
N-[4-[[2-(3-chlorophenyl)ethylamino]methyl]phenyl]acetamide;hydrochloride
CID 155821876
3-amino-4-[2-(4-methoxy-3-methylphenyl)ethylamino]butanoic acid
CID 115241806

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid (CID 17367527) is 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid is COc1ccc(CNCCc2cccc(Cl)c2)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid?
The InChIKey is UMWCPYBUZOTFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO.C2H2O4/c1-13-10-15(6-7-17(13)20-2)12-19-9-8-14-4-3-5-16(18)11-14;3-1(4)2(5)6/h3-7,10-11,19H,8-9,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid?
2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 379.84 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 17367527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).