N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid

C21H26ClNO5 — CID 2934091

IUPACN-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid
SMILESCc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H24ClNO.C2H2O4/c1-15-12-16(2)19(18(20)13-15)22-11-7-6-10-21-14-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-9,12-13,21H,6-7,10-11,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMOSMWUBTTLVXHC-UHFFFAOYSA-N
MW407.89 g/mol
LogP4.06
Rot. Bonds8

About N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid

N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid (PubChem CID 2934091) has the molecular formula C21H26ClNO5 and a molecular weight of 407.89 g/mol. Its IUPAC name is N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid
PubChem CID2934091
Molecular FormulaC21H26ClNO5
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC NameN-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid
SMILESCc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H24ClNO.C2H2O4/c1-15-12-16(2)19(18(20)13-15)22-11-7-6-10-21-14-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-9,12-13,21H,6-7,10-11,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMOSMWUBTTLVXHC-UHFFFAOYSA-N
XLogP4.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 54.06
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-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine oxalate
CID 2934159
N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986855
N-benzyl-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]ethanamine oxalate
CID 2934232
N-benzyl-4-(mesityloxy)-N-methyl-1-butanamine oxalate
CID 2934374
N-benzyl-2-[2-(2,6-dichlorophenoxy)ethoxy]ethanamine oxalate
CID 2934526
N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methyl-1-butanamine oxalate
CID 2934546
N-benzyl-2-(2-chlorophenoxy)-N-methylethanamine oxalate
CID 2934821
N-benzyl-4-(4-chloro-3-ethylphenoxy)-1-butanamine oxalate
CID 2935623
[4-(4-Tert-butyl-2-chlorophenoxy)butyl]methylamine oxalate
CID 2949054
CID 2933964
CID 2933964

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid (CID 2934091) is N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid is Cc1cc(C)c(OCCCCNCc2ccccc2)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid?
The InChIKey is MOSMWUBTTLVXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO.C2H2O4/c1-15-12-16(2)19(18(20)13-15)22-11-7-6-10-21-14-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-9,12-13,21H,6-7,10-11,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid?
N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid has a molecular weight of 407.89 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-chloro-4,6-dimethylphenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2934091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).