(1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine

C13H19NO — CID 78947003

IUPAC(1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine
SMILESCC=CCOc1cc(C)ccc1[C@H](C)N
InChIInChI=1S/C13H19NO/c1-4-5-8-15-13-9-10(2)6-7-12(13)11(3)14/h4-7,9,11H,8,14H2,1-3H3/t11-/m0/s1
InChIKeyMKBYOUSEXPUSAM-NSHDSACASA-N
MW205.30 g/mol
LogP2.97
Rot. Bonds4

About (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine

(1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine (PubChem CID 78947003) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine
PubChem CID78947003
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine
SMILESCC=CCOc1cc(C)ccc1[C@H](C)N
InChIInChI=1S/C13H19NO/c1-4-5-8-15-13-9-10(2)6-7-12(13)11(3)14/h4-7,9,11H,8,14H2,1-3H3/t11-/m0/s1
InChIKeyMKBYOUSEXPUSAM-NSHDSACASA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78934280
(1R)-1-(2-but-2-enoxy-5-methylphenyl)ethanol
CID 78931205
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
1-[4-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 55244186
(1R)-1-[2-(4-methoxybutoxy)-4-methylphenyl]ethanamine
CID 104647105
1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol
CID 114249423
(1R)-1-[2-(3,3-dimethylbutoxy)-4-methylphenyl]ethanamine
CID 78946993
(1R)-1-[2-(2-ethoxyethoxy)-4-methylphenyl]ethanamine
CID 63639630
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]acetamide
CID 78946963
(1S)-1-[2-(cyclopropylmethoxy)-4-methylphenyl]ethanamine
CID 78947289
1-[2-[(2,5-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 63641471
1-(2-methoxy-4-methylphenyl)ethanamine;hydrochloride
CID 127021057

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine?
The IUPAC name of (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine (CID 78947003) is (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine is CC=CCOc1cc(C)ccc1[C@H](C)N.
What is the InChIKey of (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine?
The InChIKey is MKBYOUSEXPUSAM-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO/c1-4-5-8-15-13-9-10(2)6-7-12(13)11(3)14/h4-7,9,11H,8,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine?
(1S)-1-(2-but-2-enoxy-4-methylphenyl)ethanamine has a molecular weight of 205.30 g/mol, XLogP of 2.97, 4 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-enoxy-4-methylphenyl)ethanamine is sourced from PubChem (CID 78947003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).