[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol

C13H20N2O3S — CID 62552003

IUPAC[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol
SMILESCC1CCCC(CO)(NCc2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H20N2O3S/c1-10-3-2-4-13(6-10,9-16)14-7-11-5-12(15(17)18)19-8-11/h5,8,10,14,16H,2-4,6-7,9H2,1H3
InChIKeyKVMOUMRXQBYZEH-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.69
Rot. Bonds5

About [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol

[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol (PubChem CID 62552003) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol.

Molecular Properties

Compound Name[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol
PubChem CID62552003
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol
SMILESCC1CCCC(CO)(NCc2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H20N2O3S/c1-10-3-2-4-13(6-10,9-16)14-7-11-5-12(15(17)18)19-8-11/h5,8,10,14,16H,2-4,6-7,9H2,1H3
InChIKeyKVMOUMRXQBYZEH-UHFFFAOYSA-N
XLogP2.69
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62553332
[3-methyl-1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]methanol
CID 63051065
N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
CID 115680468
[1-[(4-tert-butylphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 63476984
[3-methyl-1-(1H-pyrrol-3-ylmethylamino)cyclohexyl]methanol
CID 66410290
[1-[(3,5-dibromo-4-methoxyphenyl)methylamino]-3-methylcyclohexyl]methanol
CID 62552336
[3-methyl-1-(pyrimidin-2-ylmethylamino)cyclohexyl]methanol
CID 62699549
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456
[1-(benzylamino)-4-methylcycloheptyl]methanol
CID 65085339
3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine
CID 64742854
[3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 62526364
[3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 79176592

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol?
The IUPAC name of [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol (CID 62552003) is [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol.
What is the SMILES notation for [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol?
The canonical SMILES for [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol is CC1CCCC(CO)(NCc2csc([N+](=O)[O-])c2)C1.
What is the InChIKey of [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol?
The InChIKey is KVMOUMRXQBYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-3-2-4-13(6-10,9-16)14-7-11-5-12(15(17)18)19-8-11/h5,8,10,14,16H,2-4,6-7,9H2,1H3.
What are the key properties of [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol?
[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol has a molecular weight of 284.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol is sourced from PubChem (CID 62552003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).