N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid

C18H21NO4 — CID 17053119

IUPACN-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
SMILESCc1ccc(CNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H19N.C2H2O4/c1-14-7-9-16(10-8-14)13-17-12-11-15-5-3-2-4-6-15;3-1(4)2(5)6/h2-10,17H,11-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyKFJNDHUNMPTIJT-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.48
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid

N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid (PubChem CID 17053119) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
PubChem CID17053119
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC NameN-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
SMILESCc1ccc(CNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H19N.C2H2O4/c1-14-7-9-16(10-8-14)13-17-12-11-15-5-3-2-4-6-15;3-1(4)2(5)6/h2-10,17H,11-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyKFJNDHUNMPTIJT-UHFFFAOYSA-N
XLogP2.48
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid
CID 163327241
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
N-benzyl-3-[(4-methylphenyl)methylamino]propanamide
CID 109018747
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)ethanamine
CID 115213247
N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
CID 17078916
2-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine;hydrochloride
CID 17206419
N-[2-[[4-(2-phenylethyl)phenyl]methylamino]ethyl]acetamide
CID 11437928
N-benzyl-2-phenylethanamine;isothiocyanic acid
CID 87452788
2-[(4-methylphenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide
CID 51530628

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid (CID 17053119) is N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid is Cc1ccc(CNCCc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid?
The InChIKey is KFJNDHUNMPTIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N.C2H2O4/c1-14-7-9-16(10-8-14)13-17-12-11-15-5-3-2-4-6-15;3-1(4)2(5)6/h2-10,17H,11-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid?
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid has a molecular weight of 315.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid is sourced from PubChem (CID 17053119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).