(2-but-3-ynoxy-5-methylphenyl)methanamine

C12H15NO — CID 63322863

IUPAC(2-but-3-ynoxy-5-methylphenyl)methanamine
SMILESC#CCCOc1ccc(C)cc1CN
InChIInChI=1S/C12H15NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h1,5-6,8H,4,7,9,13H2,2H3
InChIKeyDRZFSULCZJPAMC-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.86
Rot. Bonds4

About (2-but-3-ynoxy-5-methylphenyl)methanamine

(2-but-3-ynoxy-5-methylphenyl)methanamine (PubChem CID 63322863) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (2-but-3-ynoxy-5-methylphenyl)methanamine.

Molecular Properties

Compound Name(2-but-3-ynoxy-5-methylphenyl)methanamine
PubChem CID63322863
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(2-but-3-ynoxy-5-methylphenyl)methanamine
SMILESC#CCCOc1ccc(C)cc1CN
InChIInChI=1S/C12H15NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h1,5-6,8H,4,7,9,13H2,2H3
InChIKeyDRZFSULCZJPAMC-UHFFFAOYSA-N
XLogP1.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-but-3-ynoxy-1,4-dimethylbenzene
CID 63657851
(2-but-3-ynoxy-5-nitrophenyl)methanamine
CID 60889383
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034
[5-methyl-2-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 63322374
(2-but-2-ynoxy-5-methylphenyl)methanamine
CID 63322467
2-but-3-ynoxy-5-methylbenzoic acid
CID 61379839
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869
N-[2-[2-(aminomethyl)-4-methylphenoxy]ethyl]-N-methylcyclopropanamine
CID 114016709
[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine
CID 114189772
2-but-3-ynyl-1-methoxy-4-methylbenzene
CID 82363112
[5-methyl-2-(3-methylbut-2-enoxy)phenyl]methanamine
CID 63322907
2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036

Frequently Asked Questions

What is the IUPAC name of (2-but-3-ynoxy-5-methylphenyl)methanamine?
The IUPAC name of (2-but-3-ynoxy-5-methylphenyl)methanamine (CID 63322863) is (2-but-3-ynoxy-5-methylphenyl)methanamine.
What is the SMILES notation for (2-but-3-ynoxy-5-methylphenyl)methanamine?
The canonical SMILES for (2-but-3-ynoxy-5-methylphenyl)methanamine is C#CCCOc1ccc(C)cc1CN.
What is the InChIKey of (2-but-3-ynoxy-5-methylphenyl)methanamine?
The InChIKey is DRZFSULCZJPAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-4-7-14-12-6-5-10(2)8-11(12)9-13/h1,5-6,8H,4,7,9,13H2,2H3.
What are the key properties of (2-but-3-ynoxy-5-methylphenyl)methanamine?
(2-but-3-ynoxy-5-methylphenyl)methanamine has a molecular weight of 189.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-ynoxy-5-methylphenyl)methanamine is sourced from PubChem (CID 63322863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).