N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid

C21H26ClNO5 — CID 2934546

IUPACN-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCc1ccc(Cl)c(OCCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H24ClNO.C2H2O4/c1-16-10-11-18(20)19(14-16)22-13-7-6-12-21(2)15-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYVHOYVUSQQZOID-UHFFFAOYSA-N
MW407.89 g/mol
LogP4.10
Rot. Bonds8

About N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid

N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid (PubChem CID 2934546) has the molecular formula C21H26ClNO5 and a molecular weight of 407.89 g/mol. Its IUPAC name is N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid
PubChem CID2934546
Molecular FormulaC21H26ClNO5
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC NameN-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid
SMILESCc1ccc(Cl)c(OCCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H24ClNO.C2H2O4/c1-16-10-11-18(20)19(14-16)22-13-7-6-12-21(2)15-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYVHOYVUSQQZOID-UHFFFAOYSA-N
XLogP4.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 54.10
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid (CID 2934546) is N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid is Cc1ccc(Cl)c(OCCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid?
The InChIKey is YVHOYVUSQQZOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO.C2H2O4/c1-16-10-11-18(20)19(14-16)22-13-7-6-12-21(2)15-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid?
N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid has a molecular weight of 407.89 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-chloro-5-methylphenoxy)-N-methylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2934546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).