(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine

C12H19N — CID 7026226

IUPAC(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
SMILESCC[C@H](C)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C12H19N/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h5-10H,4,13H2,1-3H3/t9-,10-/m0/s1
InChIKeyRNODDJQLVDOMIX-UWVGGRQHSA-N
MW177.29 g/mol
LogP3.22
Rot. Bonds3

About (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine

(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine (PubChem CID 7026226) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
PubChem CID7026226
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
SMILESCC[C@H](C)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C12H19N/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h5-10H,4,13H2,1-3H3/t9-,10-/m0/s1
InChIKeyRNODDJQLVDOMIX-UWVGGRQHSA-N
XLogP3.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butan-2-ylphenyl)-2-methylpropan-1-amine
CID 4962685
1-(4-pentan-3-ylphenyl)ethanamine
CID 83829968
1-(4-butan-2-ylphenyl)-N'-methylmethanediamine
CID 116939281
1-(4-butan-2-ylphenyl)-3-methylbutan-1-amine
CID 43097162
1-(4-butan-2-ylphenyl)pentane-1,4-diamine
CID 116934302
(4-bromophenyl)-(4-butan-2-ylphenyl)methanamine
CID 43096152
(1R)-1-(4-ethylphenyl)ethanamine
CID 2063952
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-(4-butan-2-ylphenyl)-2-propylpentan-1-amine
CID 82984910
2-amino-2-(4-butan-2-ylphenyl)acetamide
CID 116850739
1-(4-butan-2-ylphenyl)-3,3-dimethylbutan-1-amine
CID 43103849
1-[3-(4-butan-2-ylphenoxy)phenyl]ethanamine
CID 107665344

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine (CID 7026226) is (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine is CC[C@H](C)c1ccc([C@H](C)N)cc1.
What is the InChIKey of (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine?
The InChIKey is RNODDJQLVDOMIX-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19N/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h5-10H,4,13H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine?
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine has a molecular weight of 177.29 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine is sourced from PubChem (CID 7026226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).