(2-but-2-ynoxy-5-methylphenyl)methanamine

C12H15NO — CID 63322467

IUPAC(2-but-2-ynoxy-5-methylphenyl)methanamine
SMILESCC#CCOc1ccc(C)cc1CN
InChIInChI=1S/C12H15NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h5-6,8H,7,9,13H2,1-2H3
InChIKeyNLOZRANKJXNVKP-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.86
Rot. Bonds3

About (2-but-2-ynoxy-5-methylphenyl)methanamine

(2-but-2-ynoxy-5-methylphenyl)methanamine (PubChem CID 63322467) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (2-but-2-ynoxy-5-methylphenyl)methanamine.

Molecular Properties

Compound Name(2-but-2-ynoxy-5-methylphenyl)methanamine
PubChem CID63322467
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(2-but-2-ynoxy-5-methylphenyl)methanamine
SMILESCC#CCOc1ccc(C)cc1CN
InChIInChI=1S/C12H15NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h5-6,8H,7,9,13H2,1-2H3
InChIKeyNLOZRANKJXNVKP-UHFFFAOYSA-N
XLogP1.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.86
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

[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine
CID 114189772
(1R)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
CID 63367180
(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
CID 78936543
(2-but-3-ynoxy-5-methylphenyl)methanamine
CID 63322863
1-(2-but-2-ynoxy-5-methylphenyl)ethanol
CID 62311951
[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
(2-but-2-ynoxy-4-propoxyphenyl)methanamine
CID 55057837
1-[2-(aminomethyl)-4-methylphenoxy]butan-2-ol
CID 63322818
3-[[2-(aminomethyl)-4-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 55205880
[2-[(2-bromophenyl)methoxy]-5-methylphenyl]methanamine
CID 63322646

Frequently Asked Questions

What is the IUPAC name of (2-but-2-ynoxy-5-methylphenyl)methanamine?
The IUPAC name of (2-but-2-ynoxy-5-methylphenyl)methanamine (CID 63322467) is (2-but-2-ynoxy-5-methylphenyl)methanamine.
What is the SMILES notation for (2-but-2-ynoxy-5-methylphenyl)methanamine?
The canonical SMILES for (2-but-2-ynoxy-5-methylphenyl)methanamine is CC#CCOc1ccc(C)cc1CN.
What is the InChIKey of (2-but-2-ynoxy-5-methylphenyl)methanamine?
The InChIKey is NLOZRANKJXNVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h5-6,8H,7,9,13H2,1-2H3.
What are the key properties of (2-but-2-ynoxy-5-methylphenyl)methanamine?
(2-but-2-ynoxy-5-methylphenyl)methanamine has a molecular weight of 189.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-2-ynoxy-5-methylphenyl)methanamine is sourced from PubChem (CID 63322467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).