2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine

C9H14N2O2S — CID 60811398

IUPAC2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
SMILESCC(C)(C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)10-5-7-4-8(11(12)13)14-6-7/h4,6,10H,5H2,1-3H3
InChIKeyXUAKOUKHBSXYDY-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.54
Rot. Bonds3

About 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine

2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine (PubChem CID 60811398) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
PubChem CID60811398
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
SMILESCC(C)(C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)10-5-7-4-8(11(12)13)14-6-7/h4,6,10H,5H2,1-3H3
InChIKeyXUAKOUKHBSXYDY-UHFFFAOYSA-N
XLogP2.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.54
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

2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963644
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine (CID 60811398) is 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine is CC(C)(C)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine?
The InChIKey is XUAKOUKHBSXYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,3)10-5-7-4-8(11(12)13)14-6-7/h4,6,10H,5H2,1-3H3.
What are the key properties of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine?
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine has a molecular weight of 214.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 60811398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).