N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride

C12H20ClN3O2S — CID 119922430

IUPACN-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
SMILESCNCC1CCN(Cc2csc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C12H19N3O2S.ClH/c1-13-7-10-2-4-14(5-3-10)8-11-6-12(15(16)17)18-9-11;/h6,9-10,13H,2-5,7-8H2,1H3;1H
InChIKeyMYYABWORFRLGCG-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.51
Rot. Bonds5

About N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride

N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride (PubChem CID 119922430) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
PubChem CID119922430
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC NameN-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
SMILESCNCC1CCN(Cc2csc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C12H19N3O2S.ClH/c1-13-7-10-2-4-14(5-3-10)8-11-6-12(15(16)17)18-9-11;/h6,9-10,13H,2-5,7-8H2,1H3;1H
InChIKeyMYYABWORFRLGCG-UHFFFAOYSA-N
XLogP2.51
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.51
H-Bond Donors ≤ 51
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

1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907771
1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917475
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606318
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119541104
1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630294
3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491040
1-[(5-nitrothiophen-3-yl)methyl]piperidin-3-ol
CID 110899702
3-methyl-8-[(5-nitrothiophen-3-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 56794057
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride (CID 119922430) is N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride is CNCC1CCN(Cc2csc([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride?
The InChIKey is MYYABWORFRLGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S.ClH/c1-13-7-10-2-4-14(5-3-10)8-11-6-12(15(16)17)18-9-11;/h6,9-10,13H,2-5,7-8H2,1H3;1H.
What are the key properties of N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride?
N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride has a molecular weight of 305.83 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride is sourced from PubChem (CID 119922430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).