2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid

C19H22ClNO6 — CID 2850110

IUPAC2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1cccc(CNCCc2ccc(Cl)cc2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H20ClNO2.C2H2O4/c1-20-16-5-3-4-14(17(16)21-2)12-19-11-10-13-6-8-15(18)9-7-13;3-1(4)2(5)6/h3-9,19H,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNBHWXSFXYFTBQZ-UHFFFAOYSA-N
MW395.84 g/mol
LogP2.85
Rot. Bonds7

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

2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid (PubChem CID 2850110) has the molecular formula C19H22ClNO6 and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid
PubChem CID2850110
Molecular FormulaC19H22ClNO6
Molecular Weight395.84 g/mol
Exact Mass395.11
IUPAC Name2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1cccc(CNCCc2ccc(Cl)cc2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H20ClNO2.C2H2O4/c1-20-16-5-3-4-14(17(16)21-2)12-19-11-10-13-6-8-15(18)9-7-13;3-1(4)2(5)6/h3-9,19H,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNBHWXSFXYFTBQZ-UHFFFAOYSA-N
XLogP2.85
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208415
2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367731
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289861
2-[(2,3-dimethoxyphenyl)methylamino]ethanol
CID 4717256
N'-[(2,3-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 60888346
CID 59317356
CID 59317356
2-(4-chlorophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 2163779
2-(2-fluorophenyl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 17367744
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17290756
2-[2-(4-chlorophenyl)ethylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 109000751

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid (CID 2850110) is 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid is COc1cccc(CNCCc2ccc(Cl)cc2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid?
The InChIKey is NBHWXSFXYFTBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2.C2H2O4/c1-20-16-5-3-4-14(17(16)21-2)12-19-11-10-13-6-8-15(18)9-7-13;3-1(4)2(5)6/h3-9,19H,10-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid?
2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 395.84 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 2850110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).