N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid

C19H22ClNO5 — CID 2934159

IUPACN-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid
SMILESCc1cc(Cl)cc(C)c1OCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C17H20ClNO.C2H2O4/c1-13-10-16(18)11-14(2)17(13)20-9-8-19-12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-7,10-11,19H,8-9,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGHFQIWPNHXCFDR-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.28
Rot. Bonds6

About N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid

N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid (PubChem CID 2934159) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid
PubChem CID2934159
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC NameN-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid
SMILESCc1cc(Cl)cc(C)c1OCCNCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C17H20ClNO.C2H2O4/c1-13-10-16(18)11-14(2)17(13)20-9-8-19-12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-7,10-11,19H,8-9,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyGHFQIWPNHXCFDR-UHFFFAOYSA-N
XLogP3.28
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.28
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-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
N-benzyl-2-(mesityloxy)ethanamine oxalate
CID 2934119
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
4-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]morpholine;oxalic acid
CID 18986847
N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986854
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986865
N,N-di-n-propyl-4-[5-chloro-2-(2-phenylethoxy)phenyl]butylamine oxalate
CID 18986873
[2-(2-Allyl-4-chlorophenoxy)ethyl](2-methoxyethyl)amine oxalate
CID 2922228
N-{2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]ethyl}-2-methyl-2-propanamine oxalate
CID 2922498
CID 2924169
CID 2924169
[2-(2-Allylphenoxy)ethyl]benzylamine oxalate
CID 2933952
N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)-1-butanamine oxalate
CID 2934091

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid (CID 2934159) is N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid is Cc1cc(Cl)cc(C)c1OCCNCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid?
The InChIKey is GHFQIWPNHXCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO.C2H2O4/c1-13-10-16(18)11-14(2)17(13)20-9-8-19-12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-7,10-11,19H,8-9,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid?
N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid has a molecular weight of 379.84 g/mol, XLogP of 3.28, 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-chloro-2,6-dimethylphenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 2934159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).