N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine

C16H20N2O2S — CID 2245023

IUPACN-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
SMILESCCCCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H20N2O2S/c1-2-3-11-17(12-14-7-5-4-6-8-14)13-15-9-10-16(21-15)18(19)20/h4-10H,2-3,11-13H2,1H3
InChIKeyGSJOXMZZSJGKOB-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.46
Rot. Bonds8

About N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine

N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine (PubChem CID 2245023) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
PubChem CID2245023
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
SMILESCCCCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H20N2O2S/c1-2-3-11-17(12-14-7-5-4-6-8-14)13-15-9-10-16(21-15)18(19)20/h4-10H,2-3,11-13H2,1H3
InChIKeyGSJOXMZZSJGKOB-UHFFFAOYSA-N
XLogP4.46
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine?
The IUPAC name of N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine (CID 2245023) is N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine.
What is the SMILES notation for N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine?
The canonical SMILES for N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine is CCCCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine?
The InChIKey is GSJOXMZZSJGKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-3-11-17(12-14-7-5-4-6-8-14)13-15-9-10-16(21-15)18(19)20/h4-10H,2-3,11-13H2,1H3.
What are the key properties of N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine?
N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine has a molecular weight of 304.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 2245023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).