N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid

C19H21Cl2NO4 — CID 23724213

IUPACN-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid
SMILESCC(CCc1ccccc1)NCc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C17H19Cl2N.C2H2O4/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-16(18)11-17(15)19;3-1(4)2(5)6/h2-6,9-11,13,20H,7-8,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyGBKRATPPIWCOQG-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.26
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid

N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid (PubChem CID 23724213) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid
PubChem CID23724213
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid
SMILESCC(CCc1ccccc1)NCc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C17H19Cl2N.C2H2O4/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-16(18)11-17(15)19;3-1(4)2(5)6/h2-6,9-11,13,20H,7-8,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyGBKRATPPIWCOQG-UHFFFAOYSA-N
XLogP4.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.26
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

[(2-Chlorophenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid
CID 16195083
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
2-{[(2,4-Dichlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935480
N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
CID 45109743
1-(2-chlorophenyl)-N1,N1-diethylethane-1,2-diamine oxalate
CID 71779171
N-(2,4-dichlorobenzyl)-4-phenylbutan-2-amine
CID 4544982
1-[2-chloro-5-(trifluoromethyl)phenyl]-N'-methyl-1-phenylpropane-1,3-diamine;oxalic acid
CID 69828353

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid (CID 23724213) is N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid is CC(CCc1ccccc1)NCc1ccc(Cl)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid?
The InChIKey is GBKRATPPIWCOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N.C2H2O4/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-16(18)11-17(15)19;3-1(4)2(5)6/h2-6,9-11,13,20H,7-8,12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid?
N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid has a molecular weight of 398.29 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid is sourced from PubChem (CID 23724213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).