1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol

C14H23NO2 — CID 114249423

IUPAC1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol
SMILESCc1ccc([C@H](C)N)c(OCC(O)C(C)C)c1
InChIInChI=1S/C14H23NO2/c1-9(2)13(16)8-17-14-7-10(3)5-6-12(14)11(4)15/h5-7,9,11,13,16H,8,15H2,1-4H3/t11-,13?/m0/s1
InChIKeyGKIRTNDVBIBOAP-AMGKYWFPSA-N
MW237.34 g/mol
LogP2.41
Rot. Bonds5

About 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol

1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol (PubChem CID 114249423) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol
PubChem CID114249423
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol
SMILESCc1ccc([C@H](C)N)c(OCC(O)C(C)C)c1
InChIInChI=1S/C14H23NO2/c1-9(2)13(16)8-17-14-7-10(3)5-6-12(14)11(4)15/h5-7,9,11,13,16H,8,15H2,1-4H3/t11-,13?/m0/s1
InChIKeyGKIRTNDVBIBOAP-AMGKYWFPSA-N
XLogP2.41
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988774
1-[2-(1-aminoethyl)-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988768
1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988776
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]acetamide
CID 78946963
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
1-[4-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 55244186
2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol
CID 63650862
2-[2-[2-(1-aminoethyl)-5-methylphenoxy]ethoxy]ethanol
CID 63639091
(1R)-1-[2-(4-methoxybutoxy)-4-methylphenyl]ethanamine
CID 104647105
1-[2-[(2,5-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 63641471
(1R)-1-[2-(3,3-dimethylbutoxy)-4-methylphenyl]ethanamine
CID 78946993
(1S)-1-[2-(cyclopropylmethoxy)-4-methylphenyl]ethanamine
CID 78947289

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol?
The IUPAC name of 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol (CID 114249423) is 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol?
The canonical SMILES for 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol is Cc1ccc([C@H](C)N)c(OCC(O)C(C)C)c1.
What is the InChIKey of 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol?
The InChIKey is GKIRTNDVBIBOAP-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(2)13(16)8-17-14-7-10(3)5-6-12(14)11(4)15/h5-7,9,11,13,16H,8,15H2,1-4H3/t11-,13?/m0/s1.
What are the key properties of 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol?
1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol has a molecular weight of 237.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-3-methylbutan-2-ol is sourced from PubChem (CID 114249423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).