N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid

C23H31NO5 — CID 2934374

IUPACN-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid
SMILESCc1cc(C)c(OCCCCN(C)Cc2ccccc2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H29NO.C2H2O4/c1-17-14-18(2)21(19(3)15-17)23-13-9-8-12-22(4)16-20-10-6-5-7-11-20;3-1(4)2(5)6/h5-7,10-11,14-15H,8-9,12-13,16H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNOQFLLUHURDPCM-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.06
Rot. Bonds8

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

N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid (PubChem CID 2934374) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid
PubChem CID2934374
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC NameN-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid
SMILESCc1cc(C)c(OCCCCN(C)Cc2ccccc2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H29NO.C2H2O4/c1-17-14-18(2)21(19(3)15-17)23-13-9-8-12-22(4)16-20-10-6-5-7-11-20;3-1(4)2(5)6/h5-7,10-11,14-15H,8-9,12-13,16H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyNOQFLLUHURDPCM-UHFFFAOYSA-N
XLogP4.06
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.06
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-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid (CID 2934374) is N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid is Cc1cc(C)c(OCCCCN(C)Cc2ccccc2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid?
The InChIKey is NOQFLLUHURDPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO.C2H2O4/c1-17-14-18(2)21(19(3)15-17)23-13-9-8-12-22(4)16-20-10-6-5-7-11-20;3-1(4)2(5)6/h5-7,10-11,14-15H,8-9,12-13,16H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid?
N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid has a molecular weight of 401.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(2,4,6-trimethylphenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2934374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).