(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine

C9H14N2O2S — CID 131101321

IUPAC(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
SMILESCC(C)(C)[C@H](N)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)8(10)6-4-7(11(12)13)14-5-6/h4-5,8H,10H2,1-3H3/t8-/m1/s1
InChIKeyPDEZEDBOBPJQRN-MRVPVSSYSA-N
MW214.29 g/mol
LogP2.70
Rot. Bonds2

About (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine

(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine (PubChem CID 131101321) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
PubChem CID131101321
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
SMILESCC(C)(C)[C@H](N)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)8(10)6-4-7(11(12)13)14-5-6/h4-5,8H,10H2,1-3H3/t8-/m1/s1
InChIKeyPDEZEDBOBPJQRN-MRVPVSSYSA-N
XLogP2.70
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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

ethyl (3R)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate
CID 171245215
(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
CID 131128756
ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
CID 171251949
(R)-cyclopropyl-(5-nitrothiophen-3-yl)methanamine
CID 131198377
(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 171236331
(3S)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol
CID 171236353
(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
CID 171216694
(1R)-1-(5-nitrothiophen-3-yl)hexan-1-amine;hydrochloride
CID 171216686
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propanenitrile
CID 130987742
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol;hydrochloride
CID 171216718
(S)-(5-nitrothiophen-3-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171236339
(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171216682

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine?
The IUPAC name of (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine (CID 131101321) is (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine.
What is the SMILES notation for (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine?
The canonical SMILES for (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine is CC(C)(C)[C@H](N)c1csc([N+](=O)[O-])c1.
What is the InChIKey of (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine?
The InChIKey is PDEZEDBOBPJQRN-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,3)8(10)6-4-7(11(12)13)14-5-6/h4-5,8H,10H2,1-3H3/t8-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine?
(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine has a molecular weight of 214.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine is sourced from PubChem (CID 131101321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).