N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate

C15H18ClNO2S — CID 143603679

IUPACN-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate
SMILESCOC=O.Clc1ccccc1CNCCc1cccs1
InChIInChI=1S/C13H14ClNS.C2H4O2/c14-13-6-2-1-4-11(13)10-15-8-7-12-5-3-9-16-12;1-4-2-3/h1-6,9,15H,7-8,10H2;2H,1H3
InChIKeyOEIPKTFGSVYBEE-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.52
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate

N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate (PubChem CID 143603679) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate
PubChem CID143603679
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC NameN-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate
SMILESCOC=O.Clc1ccccc1CNCCc1cccs1
InChIInChI=1S/C13H14ClNS.C2H4O2/c14-13-6-2-1-4-11(13)10-15-8-7-12-5-3-9-16-12;1-4-2-3/h1-6,9,15H,7-8,10H2;2H,1H3
InChIKeyOEIPKTFGSVYBEE-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62556387
N-[(2,6-dichlorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 15887858
N-[[3-chloro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115953152
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351240
N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43509008
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351239
N-[(2-chlorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine;hydrochloride
CID 71750260
2-chloro-N-(2-thiophen-2-ylethyl)aniline
CID 63773970
methyl (2R)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride
CID 24938549
2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 63775947
3-chloro-2-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 21110298
2-chloro-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 65024360

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate (CID 143603679) is N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate is COC=O.Clc1ccccc1CNCCc1cccs1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate?
The InChIKey is OEIPKTFGSVYBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS.C2H4O2/c14-13-6-2-1-4-11(13)10-15-8-7-12-5-3-9-16-12;1-4-2-3/h1-6,9,15H,7-8,10H2;2H,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate?
N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate has a molecular weight of 311.83 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine;methyl formate is sourced from PubChem (CID 143603679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).