3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine

C14H19NO — CID 60801034

IUPAC3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCC(C)C)c(C#CCN)c1
InChIInChI=1S/C14H19NO/c1-11(2)10-16-14-7-6-12(3)9-13(14)5-4-8-15/h6-7,9,11H,8,10,15H2,1-3H3
InChIKeyNOMIETCKHOBVFE-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.34
Rot. Bonds3

About 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine

3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine (PubChem CID 60801034) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
PubChem CID60801034
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCC(C)C)c(C#CCN)c1
InChIInChI=1S/C14H19NO/c1-11(2)10-16-14-7-6-12(3)9-13(14)5-4-8-15/h6-7,9,11H,8,10,15H2,1-3H3
InChIKeyNOMIETCKHOBVFE-UHFFFAOYSA-N
XLogP2.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 63418926
3-(2-butan-2-yloxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801033
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 103049253
3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051748
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
4-[5-methyl-2-(2-methylpentoxy)phenyl]but-3-yn-1-ol
CID 55055629

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine (CID 60801034) is 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine is Cc1ccc(OCC(C)C)c(C#CCN)c1.
What is the InChIKey of 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is NOMIETCKHOBVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11(2)10-16-14-7-6-12(3)9-13(14)5-4-8-15/h6-7,9,11H,8,10,15H2,1-3H3.
What are the key properties of 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine?
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 217.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60801034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).