3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine

C14H23N3O2S — CID 60810717

IUPAC3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
SMILESCC1CCCCN1CCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2S/c1-12-5-2-3-7-16(12)8-4-6-15-10-13-9-14(17(18)19)20-11-13/h9,11-12,15H,2-8,10H2,1H3
InChIKeyMMJSWOSUNPGPDW-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.01
Rot. Bonds7

About 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine

3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine (PubChem CID 60810717) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
PubChem CID60810717
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
SMILESCC1CCCCN1CCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2S/c1-12-5-2-3-7-16(12)8-4-6-15-10-13-9-14(17(18)19)20-11-13/h9,11-12,15H,2-8,10H2,1H3
InChIKeyMMJSWOSUNPGPDW-UHFFFAOYSA-N
XLogP3.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2R)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71451639
3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71455186
3-(2-methylpiperidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)propan-1-amine
CID 55248695
N-(furan-3-ylmethyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 55182404
N-[(3,4-difluorophenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43178246
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 43080890
N-[(1-ethylpyrrol-3-yl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 66397309
N-[[4-(difluoromethyl)phenyl]methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 115523425
5-chloro-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 115469571
2-methoxy-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 43178235
N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43224374

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine (CID 60810717) is 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine is CC1CCCCN1CCCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is MMJSWOSUNPGPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-12-5-2-3-7-16(12)8-4-6-15-10-13-9-14(17(18)19)20-11-13/h9,11-12,15H,2-8,10H2,1H3.
What are the key properties of 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine?
3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 60810717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).