N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid

C17H18ClNO4 — CID 17052893

IUPACN-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid
SMILESCC(NCc1ccccc1Cl)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H16ClN.C2H2O4/c1-12(13-7-3-2-4-8-13)17-11-14-9-5-6-10-15(14)16;3-1(4)2(5)6/h2-10,12,17H,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyRUUXQQXBPVGVEL-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.35
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid

N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid (PubChem CID 17052893) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid
PubChem CID17052893
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC NameN-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid
SMILESCC(NCc1ccccc1Cl)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H16ClN.C2H2O4/c1-12(13-7-3-2-4-8-13)17-11-14-9-5-6-10-15(14)16;3-1(4)2(5)6/h2-10,12,17H,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyRUUXQQXBPVGVEL-UHFFFAOYSA-N
XLogP3.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
Clobenzorex
CID 735998
N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid
CID 23724213
[(2-Chlorophenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid
CID 16195083
1-[(2-chlorophenyl)methyl]-N-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536508
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N',N'-dimethyl-, dioxalate
CID 32115
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N,N',N'-trimethyl-, dioxalate
CID 32117
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N-methyl-N'-propyl-, oxalate
CID 32121
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N'-propyl-, dioxalate
CID 32125
1,4-Cyclohexanediamine, N,N'-bis(o-chlorophenethyl)-, diacetate
CID 78677
1,4-Cyclohexanediamine, N,N'-bis(2-chlorobenzyl)-, diacetate, (E)-
CID 102249
N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
CID 45109743

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid (CID 17052893) is N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid is CC(NCc1ccccc1Cl)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid?
The InChIKey is RUUXQQXBPVGVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN.C2H2O4/c1-12(13-7-3-2-4-8-13)17-11-14-9-5-6-10-15(14)16;3-1(4)2(5)6/h2-10,12,17H,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid?
N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid has a molecular weight of 335.79 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-phenylethanamine;oxalic acid is sourced from PubChem (CID 17052893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).