N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid

C18H21NO5 — CID 17367795

IUPACN-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid
SMILESCOc1ccc(CCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H19NO.C2H2O4/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15;3-1(4)2(5)6/h2-10,17H,11-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyLUGUCJZNLQFPHD-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.18
Rot. Bonds6

About N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid

N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid (PubChem CID 17367795) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid
PubChem CID17367795
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC NameN-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid
SMILESCOc1ccc(CCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H19NO.C2H2O4/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15;3-1(4)2(5)6/h2-10,17H,11-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyLUGUCJZNLQFPHD-UHFFFAOYSA-N
XLogP2.18
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N~1~,N~4~-Bis[(4-methoxyphenyl)methyl]butane-1,4-diamine
CID 44458572
4-Methoxy-alpha-methyl-N-(phenylmethyl)benzeneethanamine
CID 3016422
(E)-4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 5702914
Bis(4-methoxybenzyl)amine
CID 714952
Benzyl[(4-methoxyphenyl)methyl]amine
CID 738564
(4-Methoxy-benzyl)-naphthalen-1-ylmethyl-amine
CID 17367817
[2-(Benzylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523281
(4-Fluorobenzyl)[3-(4-methoxyphenyl)-1-methylpropyl]amine
CID 2846620
N-benzyl-2-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
N-benzyl-2-(mesityloxy)ethanamine oxalate
CID 2934119
N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine oxalate
CID 2934712

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid (CID 17367795) is N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid is COc1ccc(CCNCc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid?
The InChIKey is LUGUCJZNLQFPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C2H2O4/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15;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-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid?
N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid has a molecular weight of 331.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid is sourced from PubChem (CID 17367795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).