(1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine

C9H14N2O2S — CID 171216739

IUPAC(1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine
SMILESCC(C)C[C@@H](N)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H14N2O2S/c1-6(2)5-7(10)8-3-4-9(14-8)11(12)13/h3-4,6-7H,5,10H2,1-2H3/t7-/m1/s1
InChIKeySECCACWDHBEYLX-SSDOTTSWSA-N
MW214.29 g/mol
LogP2.70
Rot. Bonds4

About (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine

(1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine (PubChem CID 171216739) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine.

Molecular Properties

Compound Name(1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine
PubChem CID171216739
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name(1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine
SMILESCC(C)C[C@@H](N)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H14N2O2S/c1-6(2)5-7(10)8-3-4-9(14-8)11(12)13/h3-4,6-7H,5,10H2,1-2H3/t7-/m1/s1
InChIKeySECCACWDHBEYLX-SSDOTTSWSA-N
XLogP2.70
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-amino-2-(5-nitrothiophen-2-yl)ethanol;hydrochloride
CID 171216766
(1S)-3,3,3-trifluoro-1-(5-nitrothiophen-2-yl)propan-1-amine
CID 171236380
2-(1-chloroethyl)-5-nitrothiophene
CID 12583139
(1R)-2,2-difluoro-1-(5-nitrothiophen-2-yl)ethanamine;hydrochloride
CID 171251968
(1R)-1-(5-chlorothiophen-2-yl)-3-methylbutan-1-amine;hydrochloride
CID 171200575
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine
CID 130673381
(S)-cyclopropyl-(5-nitrothiophen-2-yl)methanamine;hydrochloride
CID 171236387
4-methyl-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoic acid
CID 43238542
(R)-cyclohexyl-(5-nitrothiophen-2-yl)methanamine
CID 131624660
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
5-nitrothiophen-2-amine;hydrochloride
CID 115008612
1-[4-(aminomethyl)-1,3-thiazol-2-yl]-N,N-dimethyl-1-(5-nitrothiophen-2-yl)methanamine
CID 84750512

Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine?
The IUPAC name of (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine (CID 171216739) is (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine.
What is the SMILES notation for (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine?
The canonical SMILES for (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine is CC(C)C[C@@H](N)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine?
The InChIKey is SECCACWDHBEYLX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6(2)5-7(10)8-3-4-9(14-8)11(12)13/h3-4,6-7H,5,10H2,1-2H3/t7-/m1/s1.
What are the key properties of (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine?
(1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine has a molecular weight of 214.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-(5-nitrothiophen-2-yl)butan-1-amine is sourced from PubChem (CID 171216739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).