N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine

C15H25NO — CID 2262500

IUPACN-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine
SMILESCCCCNCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C15H25NO/c1-5-6-9-16-10-11-17-15-13(3)8-7-12(2)14(15)4/h7-8,16H,5-6,9-11H2,1-4H3
InChIKeyTWPGIUVQWLVQFW-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.38
Rot. Bonds7

About N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine

N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine (PubChem CID 2262500) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine
PubChem CID2262500
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC NameN-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine
SMILESCCCCNCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C15H25NO/c1-5-6-9-16-10-11-17-15-13(3)8-7-12(2)14(15)4/h7-8,16H,5-6,9-11H2,1-4H3
InChIKeyTWPGIUVQWLVQFW-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride
CID 2866081
2-butoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]ethanamine
CID 62597704
N-benzyl-2-(2,3,6-trimethylphenoxy)ethanamine
CID 39368491
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
N-[2-(2-methylphenoxy)ethyl]pentan-1-amine
CID 60684172
N-[(2-methoxy-3,4-dimethylphenyl)methyl]butan-1-amine
CID 97179136
2-(9-bromononoxy)-1,3,4-trimethylbenzene
CID 105343302
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
CID 62485325
N-[2-(2,6-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 60686608
1,2,4-trimethyl-3-pent-4-ynoxybenzene
CID 82363090
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
N-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2869886

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine?
The IUPAC name of N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine (CID 2262500) is N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine.
What is the SMILES notation for N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine?
The canonical SMILES for N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine is CCCCNCCOc1c(C)ccc(C)c1C.
What is the InChIKey of N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine?
The InChIKey is TWPGIUVQWLVQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-5-6-9-16-10-11-17-15-13(3)8-7-12(2)14(15)4/h7-8,16H,5-6,9-11H2,1-4H3.
What are the key properties of N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine?
N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine is sourced from PubChem (CID 2262500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).