N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine

C14H23N3O2S — CID 79715498

IUPACN-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
SMILESCC(C)N(Cc1csc([N+](=O)[O-])c1)CC1CCNCC1
InChIInChI=1S/C14H23N3O2S/c1-11(2)16(8-12-3-5-15-6-4-12)9-13-7-14(17(18)19)20-10-13/h7,10-12,15H,3-6,8-9H2,1-2H3
InChIKeyROUYXFXNCMRUIX-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.87
Rot. Bonds6

About N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine

N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine (PubChem CID 79715498) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
PubChem CID79715498
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
SMILESCC(C)N(Cc1csc([N+](=O)[O-])c1)CC1CCNCC1
InChIInChI=1S/C14H23N3O2S/c1-11(2)16(8-12-3-5-15-6-4-12)9-13-7-14(17(18)19)20-10-13/h7,10-12,15H,3-6,8-9H2,1-2H3
InChIKeyROUYXFXNCMRUIX-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.87
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

5-nitro-N-(piperidin-4-ylmethyl)-N-propylthiophene-3-carboxamide
CID 79701574
N-[(3,4-dimethylphenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715630
N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine
CID 106622573
N-[[4-(methoxymethyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79698883
2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone
CID 61018940
2-fluoro-4-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]phenol
CID 107692120
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715714
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715140
1-(4-bromothiophen-2-yl)-N-ethyl-N-(piperidin-4-ylmethyl)ethanamine
CID 107355045
N-(piperidin-4-ylmethyl)-N-(pyrimidin-2-ylmethyl)propan-2-amine
CID 79714663
N-[(3,5-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]propan-2-amine
CID 11680997

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine (CID 79715498) is N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine is CC(C)N(Cc1csc([N+](=O)[O-])c1)CC1CCNCC1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine?
The InChIKey is ROUYXFXNCMRUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(2)16(8-12-3-5-15-6-4-12)9-13-7-14(17(18)19)20-10-13/h7,10-12,15H,3-6,8-9H2,1-2H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine?
N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine has a molecular weight of 297.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 79715498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).