N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine

C13H20ClFN2 — CID 55002463

IUPACN'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCN(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H20ClFN2/c1-10(2)16-6-7-17(3)9-11-4-5-12(15)8-13(11)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyHEBDRLWNUISUTK-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.91
Rot. Bonds6

About N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine

N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine (PubChem CID 55002463) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
PubChem CID55002463
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCN(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H20ClFN2/c1-10(2)16-6-7-17(3)9-11-4-5-12(15)8-13(11)14/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyHEBDRLWNUISUTK-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409121
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107204812
1-[2-[(2-chloro-4-fluorophenyl)methyl-methylamino]ethyl]cyclopentan-1-ol
CID 77090783
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylbutane-1,4-diamine
CID 61417488
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
N'-[(2-bromo-5-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409096
3-bromo-N-[(2-chloro-5-fluorophenyl)methyl]-N-methylbutan-1-amine
CID 102620239
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 55183128
4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 102620448

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine (CID 55002463) is N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine is CC(C)NCCN(C)Cc1ccc(F)cc1Cl.
What is the InChIKey of N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The InChIKey is HEBDRLWNUISUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-10(2)16-6-7-17(3)9-11-4-5-12(15)8-13(11)14/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 55002463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).