(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine

C17H21NO — CID 39109994

IUPAC(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine
SMILESCC(C)[C@H](N)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H21NO/c1-13(2)17(18)12-19-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17H,12,18H2,1-2H3/t17-/m1/s1
InChIKeyXNPPMFYQTONHHB-QGZVFWFLSA-N
MW255.36 g/mol
LogP3.72
Rot. Bonds5

About (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine

(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine (PubChem CID 39109994) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine.

Molecular Properties

Compound Name(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine
PubChem CID39109994
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine
SMILESCC(C)[C@H](N)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H21NO/c1-13(2)17(18)12-19-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17H,12,18H2,1-2H3/t17-/m1/s1
InChIKeyXNPPMFYQTONHHB-QGZVFWFLSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-1-(4-methylphenoxy)butan-2-amine
CID 39109844
1-(4-phenylphenoxy)butan-2-amine
CID 62039154
(2R)-1-(4-fluorophenoxy)-3-methylbutan-2-amine
CID 96818001
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
CID 20773784
1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-amine
CID 146224407
1-(3-methylbutoxy)-4-phenylbenzene
CID 91725732
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
1-(3,4-difluorophenoxy)-3-methylbutan-2-amine
CID 86262545
(2S)-1-(2-methoxyphenoxy)-3-methylbutan-2-amine
CID 39110010
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262544
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine?
The IUPAC name of (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine (CID 39109994) is (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine.
What is the SMILES notation for (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine?
The canonical SMILES for (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine is CC(C)[C@H](N)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine?
The InChIKey is XNPPMFYQTONHHB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO/c1-13(2)17(18)12-19-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17H,12,18H2,1-2H3/t17-/m1/s1.
What are the key properties of (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine?
(2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine has a molecular weight of 255.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-(4-phenylphenoxy)butan-2-amine is sourced from PubChem (CID 39109994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).