(2S)-3-methyl-1-nitrobutan-2-amine

C5H12N2O2 — CID 162022733

IUPAC(2S)-3-methyl-1-nitrobutan-2-amine
SMILESCC(C)[C@H](N)C[N+](=O)[O-]
InChIInChI=1S/C5H12N2O2/c1-4(2)5(6)3-7(8)9/h4-5H,3,6H2,1-2H3/t5-/m1/s1
InChIKeyTVYYYNNFIAXHHP-RXMQYKEDSA-N
MW132.16 g/mol
LogP0.25
Rot. Bonds3

About (2S)-3-methyl-1-nitrobutan-2-amine

(2S)-3-methyl-1-nitrobutan-2-amine (PubChem CID 162022733) has the molecular formula C5H12N2O2 and a molecular weight of 132.16 g/mol. Its IUPAC name is (2S)-3-methyl-1-nitrobutan-2-amine.

Molecular Properties

Compound Name(2S)-3-methyl-1-nitrobutan-2-amine
PubChem CID162022733
Molecular FormulaC5H12N2O2
Molecular Weight132.16 g/mol
Exact Mass132.09
IUPAC Name(2S)-3-methyl-1-nitrobutan-2-amine
SMILESCC(C)[C@H](N)C[N+](=O)[O-]
InChIInChI=1S/C5H12N2O2/c1-4(2)5(6)3-7(8)9/h4-5H,3,6H2,1-2H3/t5-/m1/s1
InChIKeyTVYYYNNFIAXHHP-RXMQYKEDSA-N
XLogP0.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitrobutan-2-amine
CID 22561429
(Z,2S)-1-nitrooct-5-en-2-amine
CID 50940631
1-amino-4-methyl-2-(2-methyl-3-nitropropyl)-5-nitropentan-1-ol
CID 88760932
2-methyl-3-nitrobutane
CID 13185641
N-methyl-1-nitropropan-2-amine
CID 55287440
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
2-[(2S)-3-methyl-1-nitrobutan-2-yl]propanedinitrile
CID 125477296
1-aminoethanol;bis(nitric acid)
CID 173099484
2-methyl-1-nitrohexane
CID 146882628
(2R)-2-azido-3,3-dimethyl-1-nitrobutane
CID 122382472
2-amino-3-fluoro-1-nitropropan-1-ol
CID 87745087

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-nitrobutan-2-amine?
The IUPAC name of (2S)-3-methyl-1-nitrobutan-2-amine (CID 162022733) is (2S)-3-methyl-1-nitrobutan-2-amine.
What is the SMILES notation for (2S)-3-methyl-1-nitrobutan-2-amine?
The canonical SMILES for (2S)-3-methyl-1-nitrobutan-2-amine is CC(C)[C@H](N)C[N+](=O)[O-].
What is the InChIKey of (2S)-3-methyl-1-nitrobutan-2-amine?
The InChIKey is TVYYYNNFIAXHHP-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H12N2O2/c1-4(2)5(6)3-7(8)9/h4-5H,3,6H2,1-2H3/t5-/m1/s1.
What are the key properties of (2S)-3-methyl-1-nitrobutan-2-amine?
(2S)-3-methyl-1-nitrobutan-2-amine has a molecular weight of 132.16 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-nitrobutan-2-amine is sourced from PubChem (CID 162022733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).