[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine

C15H21NO — CID 114189772

IUPAC[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine
SMILESCc1ccc(OCC#CC(C)(C)C)c(CN)c1
InChIInChI=1S/C15H21NO/c1-12-6-7-14(13(10-12)11-16)17-9-5-8-15(2,3)4/h6-7,10H,9,11,16H2,1-4H3
InChIKeyBVURFGNYWAQJSD-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.88
Rot. Bonds3

About [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine

[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine (PubChem CID 114189772) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine.

Molecular Properties

Compound Name[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine
PubChem CID114189772
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine
SMILESCc1ccc(OCC#CC(C)(C)C)c(CN)c1
InChIInChI=1S/C15H21NO/c1-12-6-7-14(13(10-12)11-16)17-9-5-8-15(2,3)4/h6-7,10H,9,11,16H2,1-4H3
InChIKeyBVURFGNYWAQJSD-UHFFFAOYSA-N
XLogP2.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine 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

(2-but-2-ynoxy-5-methylphenyl)methanamine
CID 63322467
(2-but-3-ynoxy-5-methylphenyl)methanamine
CID 63322863
[5-methyl-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 63322907
[5-methyl-2-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 63322374
2-[2-(aminomethyl)-5-methylphenoxy]acetonitrile
CID 82503453
1-[2-(aminomethyl)-4-methylphenoxy]butan-2-ol
CID 63322818
3-[[2-(aminomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55205880
(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189793
[2-[(2-bromophenyl)methoxy]-5-methylphenyl]methanamine
CID 63322646
2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile
CID 63326558
[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]methanol
CID 114189997
[2-[(2,4-dichlorophenyl)methoxy]-5-methylphenyl]methanamine
CID 63322638

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine?
The IUPAC name of [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine (CID 114189772) is [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine.
What is the SMILES notation for [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine?
The canonical SMILES for [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine is Cc1ccc(OCC#CC(C)(C)C)c(CN)c1.
What is the InChIKey of [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine?
The InChIKey is BVURFGNYWAQJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12-6-7-14(13(10-12)11-16)17-9-5-8-15(2,3)4/h6-7,10H,9,11,16H2,1-4H3.
What are the key properties of [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine?
[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine has a molecular weight of 231.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine is sourced from PubChem (CID 114189772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).