methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate

C12H16ClFN2O2 — CID 167981878

IUPACmethyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate
SMILESCOC(=O)NCC(C)NCc1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O2/c1-8(6-16-12(17)18-2)15-7-9-3-4-10(14)5-11(9)13/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyGQBOVRRCCLHONE-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.31
Rot. Bonds5

About methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate

methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate (PubChem CID 167981878) has the molecular formula C12H16ClFN2O2 and a molecular weight of 274.72 g/mol. Its IUPAC name is methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate
PubChem CID167981878
Molecular FormulaC12H16ClFN2O2
Molecular Weight274.72 g/mol
Exact Mass274.09
IUPAC Namemethyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate
SMILESCOC(=O)NCC(C)NCc1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O2/c1-8(6-16-12(17)18-2)15-7-9-3-4-10(14)5-11(9)13/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyGQBOVRRCCLHONE-UHFFFAOYSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-5-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 102615921
methyl 2-[(2-chloro-4-fluorophenyl)methylamino]acetate
CID 28567058
methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
CID 22975171
2-[(2-chloro-5-fluorophenyl)methylamino]propan-1-ol
CID 102615479
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
2-[(2-chloro-5-fluorophenyl)methylamino]-N-methylpropanamide
CID 102615565
3-[(2-chloro-5-fluorophenyl)methylamino]butan-1-ol
CID 102615905
2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
1-(2-chloro-4-fluorophenyl)-4-(ethylamino)pentan-2-one
CID 116566762

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate?
The IUPAC name of methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate (CID 167981878) is methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate?
The canonical SMILES for methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate is COC(=O)NCC(C)NCc1ccc(F)cc1Cl.
What is the InChIKey of methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate?
The InChIKey is GQBOVRRCCLHONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2/c1-8(6-16-12(17)18-2)15-7-9-3-4-10(14)5-11(9)13/h3-5,8,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate?
methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate has a molecular weight of 274.72 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2-chloro-4-fluorophenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 167981878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).