(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine

C13H17NO — CID 78936543

IUPAC(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
SMILESCC#CCOc1ccc(C)cc1[C@H](C)N
InChIInChI=1S/C13H17NO/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h6-7,9,11H,8,14H2,1-3H3/t11-/m0/s1
InChIKeyXCGXGENGXBENRN-NSHDSACASA-N
MW203.28 g/mol
LogP2.42
Rot. Bonds3

About (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine

(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine (PubChem CID 78936543) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
PubChem CID78936543
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
SMILESCC#CCOc1ccc(C)cc1[C@H](C)N
InChIInChI=1S/C13H17NO/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h6-7,9,11H,8,14H2,1-3H3/t11-/m0/s1
InChIKeyXCGXGENGXBENRN-NSHDSACASA-N
XLogP2.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.42
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

(1R)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine
CID 63367180
(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
CID 104805203
1-(2-but-2-ynoxy-5-methylphenyl)ethanol
CID 62311951
1-(5-methyl-2-prop-2-ynoxyphenyl)ethanamine
CID 60889989
(1S)-1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936431
1-[2-(methoxymethoxy)-5-methylphenyl]ethanamine
CID 65365858
1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 43505054
(2-but-2-ynoxy-5-methylphenyl)methanamine
CID 63322467
1-[5-methyl-2-(3-methylbutoxy)phenyl]ethanamine
CID 43504992
4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
CID 78936428
(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine
CID 81106656
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine?
The IUPAC name of (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine (CID 78936543) is (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine is CC#CCOc1ccc(C)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine?
The InChIKey is XCGXGENGXBENRN-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO/c1-4-5-8-15-13-7-6-10(2)9-12(13)11(3)14/h6-7,9,11H,8,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine?
(1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine has a molecular weight of 203.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-but-2-ynoxy-5-methylphenyl)ethanamine is sourced from PubChem (CID 78936543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).