N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine

C15H25NO — CID 2181301

IUPACN,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine
SMILESCc1cc(C)c(C)c(OCCCCN(C)C)c1
InChIInChI=1S/C15H25NO/c1-12-10-13(2)14(3)15(11-12)17-9-7-6-8-16(4)5/h10-11H,6-9H2,1-5H3
InChIKeyWKOZCVNKRUESDH-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.33
Rot. Bonds6

About N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine

N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine (PubChem CID 2181301) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine
PubChem CID2181301
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC NameN,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine
SMILESCc1cc(C)c(C)c(OCCCCN(C)C)c1
InChIInChI=1S/C15H25NO/c1-12-10-13(2)14(3)15(11-12)17-9-7-6-8-16(4)5/h10-11H,6-9H2,1-5H3
InChIKeyWKOZCVNKRUESDH-UHFFFAOYSA-N
XLogP3.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine?
The IUPAC name of N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine (CID 2181301) is N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine?
The canonical SMILES for N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine is Cc1cc(C)c(C)c(OCCCCN(C)C)c1.
What is the InChIKey of N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine?
The InChIKey is WKOZCVNKRUESDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-12-10-13(2)14(3)15(11-12)17-9-7-6-8-16(4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine?
N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(2,3,5-trimethylphenoxy)butan-1-amine is sourced from PubChem (CID 2181301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).