1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine

C16H20N2O2S — CID 61475117

IUPAC1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
SMILESCCCC(NCCc1ccsc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O2S/c1-2-4-16(17-9-7-13-8-10-21-12-13)14-5-3-6-15(11-14)18(19)20/h3,5-6,8,10-12,16-17H,2,4,7,9H2,1H3
InChIKeyILVXCWSUEMVRLS-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.33
Rot. Bonds8

About 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine

1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine (PubChem CID 61475117) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
PubChem CID61475117
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine
SMILESCCCC(NCCc1ccsc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O2S/c1-2-4-16(17-9-7-13-8-10-21-12-13)14-5-3-6-15(11-14)18(19)20/h3,5-6,8,10-12,16-17H,2,4,7,9H2,1H3
InChIKeyILVXCWSUEMVRLS-UHFFFAOYSA-N
XLogP4.33
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
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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Related Compounds

2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
1-(3-nitrophenyl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62841318
2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
CID 106235516
1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
CID 115719931
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine
CID 115727355

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine?
The IUPAC name of 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine (CID 61475117) is 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine is CCCC(NCCc1ccsc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine?
The InChIKey is ILVXCWSUEMVRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-4-16(17-9-7-13-8-10-21-12-13)14-5-3-6-15(11-14)18(19)20/h3,5-6,8,10-12,16-17H,2,4,7,9H2,1H3.
What are the key properties of 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine?
1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine has a molecular weight of 304.41 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(2-thiophen-3-ylethyl)butan-1-amine is sourced from PubChem (CID 61475117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).