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

C14H15ClN2O2S — CID 61469476

IUPAC1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1c(CNC(C)c2ccc(Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O2S/c1-9-11(4-3-5-12(9)17(18)19)8-16-10(2)13-6-7-14(15)20-13/h3-7,10,16H,8H2,1-2H3
InChIKeyPZQLHKNHGBFFAR-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.47
Rot. Bonds5

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

1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine (PubChem CID 61469476) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
PubChem CID61469476
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1c(CNC(C)c2ccc(Cl)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN2O2S/c1-9-11(4-3-5-12(9)17(18)19)8-16-10(2)13-6-7-14(15)20-13/h3-7,10,16H,8H2,1-2H3
InChIKeyPZQLHKNHGBFFAR-UHFFFAOYSA-N
XLogP4.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.47
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-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 114381164
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 103114569
1-(5-chlorothiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 43432653
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184
N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 103114749
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
N-[1-(5-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine
CID 62277457
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine (CID 61469476) is 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine is Cc1c(CNC(C)c2ccc(Cl)s2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The InChIKey is PZQLHKNHGBFFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-9-11(4-3-5-12(9)17(18)19)8-16-10(2)13-6-7-14(15)20-13/h3-7,10,16H,8H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine has a molecular weight of 310.81 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 61469476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).