(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine

C12H12N2O2S — CID 171226532

IUPAC(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine
SMILESCc1ccc([C@@H](N)c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2S/c1-8-2-3-9(6-11(8)14(15)16)12(13)10-4-5-17-7-10/h2-7,12H,13H2,1H3/t12-/m1/s1
InChIKeyFQPYDTYSYLBVSZ-GFCCVEGCSA-N
MW248.31 g/mol
LogP3.01
Rot. Bonds3

About (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine

(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine (PubChem CID 171226532) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine.

Molecular Properties

Compound Name(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine
PubChem CID171226532
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine
SMILESCc1ccc([C@@H](N)c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2S/c1-8-2-3-9(6-11(8)14(15)16)12(13)10-4-5-17-7-10/h2-7,12H,13H2,1H3/t12-/m1/s1
InChIKeyFQPYDTYSYLBVSZ-GFCCVEGCSA-N
XLogP3.01
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.01
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

(S)-(4-nitrophenyl)-thiophen-3-ylmethanamine
CID 171198265
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542
(R)-(2-nitrophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171217826
(S)-(5-nitrothiophen-3-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171236339
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
(S)-(5-fluoro-2-nitrophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171206031
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
CID 4830676
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171228084
1-(3-nitro-4-thiophen-3-ylphenyl)ethanamine
CID 126539505

Frequently Asked Questions

What is the IUPAC name of (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine?
The IUPAC name of (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine (CID 171226532) is (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine.
What is the SMILES notation for (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine?
The canonical SMILES for (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine is Cc1ccc([C@@H](N)c2ccsc2)cc1[N+](=O)[O-].
What is the InChIKey of (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine?
The InChIKey is FQPYDTYSYLBVSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-2-3-9(6-11(8)14(15)16)12(13)10-4-5-17-7-10/h2-7,12H,13H2,1H3/t12-/m1/s1.
What are the key properties of (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine?
(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine has a molecular weight of 248.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine is sourced from PubChem (CID 171226532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).