3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline

C13H17ClF2N2 — CID 114064733

IUPAC3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline
SMILESCN(CC(F)F)c1ccc(CNC2CC2)c(Cl)c1
InChIInChI=1S/C13H17ClF2N2/c1-18(8-13(15)16)11-5-2-9(12(14)6-11)7-17-10-3-4-10/h2,5-6,10,13,17H,3-4,7-8H2,1H3
InChIKeyAQMYMWJAWXLYQA-UHFFFAOYSA-N
MW274.74 g/mol
LogP3.29
Rot. Bonds6

About 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline

3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline (PubChem CID 114064733) has the molecular formula C13H17ClF2N2 and a molecular weight of 274.74 g/mol. Its IUPAC name is 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline.

Molecular Properties

Compound Name3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline
PubChem CID114064733
Molecular FormulaC13H17ClF2N2
Molecular Weight274.74 g/mol
Exact Mass274.10
IUPAC Name3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline
SMILESCN(CC(F)F)c1ccc(CNC2CC2)c(Cl)c1
InChIInChI=1S/C13H17ClF2N2/c1-18(8-13(15)16)11-5-2-9(12(14)6-11)7-17-10-3-4-10/h2,5-6,10,13,17H,3-4,7-8H2,1H3
InChIKeyAQMYMWJAWXLYQA-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline
CID 114064593
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(2-methylpropyl)aniline
CID 62134168
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(3-methylbutyl)aniline
CID 62135574
4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethylaniline
CID 62136200
N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588
4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline
CID 115986246
5-chloro-2-[(cyclopropylamino)methyl]-N-(4-fluorophenyl)-N-methylaniline
CID 114850424
N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
CID 107091147
2-N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190010
N-cyclopropyl-2-[4-[(cyclopropylamino)methyl]-N,3-dimethylanilino]acetamide
CID 62129290
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline?
The IUPAC name of 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline (CID 114064733) is 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline.
What is the SMILES notation for 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline?
The canonical SMILES for 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline is CN(CC(F)F)c1ccc(CNC2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline?
The InChIKey is AQMYMWJAWXLYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2/c1-18(8-13(15)16)11-5-2-9(12(14)6-11)7-17-10-3-4-10/h2,5-6,10,13,17H,3-4,7-8H2,1H3.
What are the key properties of 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline?
3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline has a molecular weight of 274.74 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline is sourced from PubChem (CID 114064733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).