N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine

C14H15ClN2O2S — CID 103716793

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCCc1ccc(Cl)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O2S/c1-10(11-3-2-4-12(9-11)17(18)19)16-8-7-13-5-6-14(15)20-13/h2-6,9-10,16H,7-8H2,1H3
InChIKeyUMANYDBUVJRVFT-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.20
Rot. Bonds6

About N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine

N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 103716793) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine
PubChem CID103716793
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCCc1ccc(Cl)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O2S/c1-10(11-3-2-4-12(9-11)17(18)19)16-8-7-13-5-6-14(15)20-13/h2-6,9-10,16H,7-8H2,1H3
InChIKeyUMANYDBUVJRVFT-UHFFFAOYSA-N
XLogP4.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.20
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

N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine (CID 103716793) is N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine is CC(NCCc1ccc(Cl)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is UMANYDBUVJRVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-10(11-3-2-4-12(9-11)17(18)19)16-8-7-13-5-6-14(15)20-13/h2-6,9-10,16H,7-8H2,1H3.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine?
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 310.81 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 103716793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).