(2S)-1,1,1,3,3-pentadeuteriobutan-2-amine

C4H11N — CID 171382411

IUPAC(2S)-1,1,1,3,3-pentadeuteriobutan-2-amine
SMILES[2H]C([2H])([2H])[C@H](N)C([2H])([2H])C
InChIInChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1/i2D3,3D2
InChIKeyBHRZNVHARXXAHW-IJWGVKMNSA-N
MW78.17 g/mol
LogP0.74
Rot. Bonds2

About (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine

(2S)-1,1,1,3,3-pentadeuteriobutan-2-amine (PubChem CID 171382411) has the molecular formula C4H11N and a molecular weight of 78.17 g/mol. Its IUPAC name is (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine.

Molecular Properties

Compound Name(2S)-1,1,1,3,3-pentadeuteriobutan-2-amine
PubChem CID171382411
Molecular FormulaC4H11N
Molecular Weight78.17 g/mol
Exact Mass78.12
IUPAC Name(2S)-1,1,1,3,3-pentadeuteriobutan-2-amine
SMILES[2H]C([2H])([2H])[C@H](N)C([2H])([2H])C
InChIInChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1/i2D3,3D2
InChIKeyBHRZNVHARXXAHW-IJWGVKMNSA-N
XLogP0.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50078.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane
CID 159519461
(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid
CID 158059410
1-amino-1,1,2,3,3,3-hexadeuteriopropan-2-ol
CID 123598986
(2R)-3-deuterio-4-methylpentan-2-amine
CID 10534626
(2R,3S)-3-deuterio-4-methylpentan-2-amine
CID 100990746
1,1,1,2,3-pentadeuteriopentan-2-ol
CID 178022826
(3S)-3-amino-3,4,4-trideuteriopentan-2-one
CID 58415750
(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol
CID 172990148
butan-2-amine;(2R)-butan-2-amine;methane
CID 160926504
1,1,1-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)propan-2-amine;hydrochloride
CID 129318245
(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
CID 10920571
2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid
CID 102504700

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine?
The IUPAC name of (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine (CID 171382411) is (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine.
What is the SMILES notation for (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine?
The canonical SMILES for (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine is [2H]C([2H])([2H])[C@H](N)C([2H])([2H])C.
What is the InChIKey of (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine?
The InChIKey is BHRZNVHARXXAHW-IJWGVKMNSA-N. The full InChI is InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1/i2D3,3D2.
What are the key properties of (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine?
(2S)-1,1,1,3,3-pentadeuteriobutan-2-amine has a molecular weight of 78.17 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1,3,3-pentadeuteriobutan-2-amine is sourced from PubChem (CID 171382411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).