N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid

C21H28N2O4 — CID 163327241

IUPACN,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid
SMILESCCN(CC)c1ccc(CNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2.C2H2O4/c1-3-21(4-2)19-12-10-18(11-13-19)16-20-15-14-17-8-6-5-7-9-17;3-1(4)2(5)6/h5-13,20H,3-4,14-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQHJZNKLXZAIMMM-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.02
Rot. Bonds8

About N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid

N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid (PubChem CID 163327241) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid.

Molecular Properties

Compound NameN,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid
PubChem CID163327241
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid
SMILESCCN(CC)c1ccc(CNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2.C2H2O4/c1-3-21(4-2)19-12-10-18(11-13-19)16-20-15-14-17-8-6-5-7-9-17;3-1(4)2(5)6/h5-13,20H,3-4,14-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQHJZNKLXZAIMMM-UHFFFAOYSA-N
XLogP3.02
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
N,N-diethyl-4-[[2-(4-fluorophenyl)ethylamino]methyl]aniline chloride
CID 53351243
N,N-diethyl-4-[[2-(4-methoxyphenyl)ethylamino]methyl]aniline
CID 4719727
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
3-benzyl-1-[[4-(diethylamino)phenyl]methyl]-1-methylurea
CID 24664576
4-N,4-N-diethyl-1-N-(2-phenylethyl)benzene-1,4-diamine
CID 39367289
2-[4-(diethylamino)anilino]-N-(2-phenylethyl)acetamide
CID 109000006
2-[[[4-(diethylamino)phenyl]methylamino]methyl]phenol
CID 115603020
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid?
The IUPAC name of N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid (CID 163327241) is N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid.
What is the SMILES notation for N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid?
The canonical SMILES for N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid is CCN(CC)c1ccc(CNCCc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid?
The InChIKey is QHJZNKLXZAIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2.C2H2O4/c1-3-21(4-2)19-12-10-18(11-13-19)16-20-15-14-17-8-6-5-7-9-17;3-1(4)2(5)6/h5-13,20H,3-4,14-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid?
N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid has a molecular weight of 372.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2-phenylethylamino)methyl]aniline;oxalic acid is sourced from PubChem (CID 163327241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).