3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine

C15H21NO — CID 54970013

IUPAC3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
SMILESCCC(C)(C)OCc1cccc(C#CCN)c1
InChIInChI=1S/C15H21NO/c1-4-15(2,3)17-12-14-8-5-7-13(11-14)9-6-10-16/h5,7-8,11H,4,10,12,16H2,1-3H3
InChIKeyMOWGKRPVNZNYTH-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.70
Rot. Bonds4

About 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine

3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 54970013) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID54970013
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
SMILESCCC(C)(C)OCc1cccc(C#CCN)c1
InChIInChI=1S/C15H21NO/c1-4-15(2,3)17-12-14-8-5-7-13(11-14)9-6-10-16/h5,7-8,11H,4,10,12,16H2,1-3H3
InChIKeyMOWGKRPVNZNYTH-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-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

3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 64855433
3-[3-[(2,3-difluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63037141
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
CID 55008747
3-[3-[(2-fluorophenyl)methoxymethyl]phenyl]prop-2-yn-1-amine
CID 63934930
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
N-[[3-(2-methylbutan-2-yloxymethyl)phenyl]methyl]propan-2-amine
CID 62456237
3-[3-(oxan-4-ylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 62382842
2-methyl-2-[(3-methylphenyl)methoxy]propan-1-amine
CID 65053223
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
CID 106331050

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine (CID 54970013) is 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine is CCC(C)(C)OCc1cccc(C#CCN)c1.
What is the InChIKey of 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is MOWGKRPVNZNYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-15(2,3)17-12-14-8-5-7-13(11-14)9-6-10-16/h5,7-8,11H,4,10,12,16H2,1-3H3.
What are the key properties of 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine?
3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 231.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54970013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).