2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline

C16H22F2N2O — CID 118549944

IUPAC2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline
SMILESCc1cc(N)c(OC2CC2)cc1C1CCN(C)CC1(F)F
InChIInChI=1S/C16H22F2N2O/c1-10-7-14(19)15(21-11-3-4-11)8-12(10)13-5-6-20(2)9-16(13,17)18/h7-8,11,13H,3-6,9,19H2,1-2H3
InChIKeyTYIGQLDYOQQFOS-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.17
Rot. Bonds3

About 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline

2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline (PubChem CID 118549944) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline.

Molecular Properties

Compound Name2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline
PubChem CID118549944
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline
SMILESCc1cc(N)c(OC2CC2)cc1C1CCN(C)CC1(F)F
InChIInChI=1S/C16H22F2N2O/c1-10-7-14(19)15(21-11-3-4-11)8-12(10)13-5-6-20(2)9-16(13,17)18/h7-8,11,13H,3-6,9,19H2,1-2H3
InChIKeyTYIGQLDYOQQFOS-UHFFFAOYSA-N
XLogP3.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)-, hydrochloride (1:2)
CID 91754557
4-[[4-(2-Aminoethoxy)-2-(trifluoromethyl)phenyl]methyl]aniline
CID 162644680
2,2'-Dimethyl-5,5'-dipropoxybenzidine
CID 10947443
1,1-Dimethylethyl 4-[4-amino-2-methyl-5-(1-methylethoxy)phenyl]-1-piperidinecarboxylate
CID 59764580
3-(3-Amino-4-methoxyphenyl)-1-trifluoroacetyl piperidine
CID 13755074
4-[1-Butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
CID 19014464
2-[(1-Methylpiperidin-3-YL)methoxy]-5-(trifluoromethyl)aniline
CID 19627079
2-[2-(4-Morpholinyl)ethoxy]-5-(trifluoromethyl)-aniline
CID 19627080
2-(1-Methylpiperidin-4-yloxy)-5-(trifluoromethyl)benzenamine
CID 19627084
2-[(1-ethyl-3-piperidinyl)oxy]-5-(trifluoromethyl)Benzenamine
CID 19627089
N-{2-[2-Amino-4-(trifluoromethyl)phenoxy]ethyl}-N,N-diethylamine
CID 26189344
2-(3-(Dimethylamino)propoxy)-5-(trifluoromethyl)benzenamine
CID 26189352

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline?
The IUPAC name of 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline (CID 118549944) is 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline.
What is the SMILES notation for 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline?
The canonical SMILES for 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline is Cc1cc(N)c(OC2CC2)cc1C1CCN(C)CC1(F)F.
What is the InChIKey of 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline?
The InChIKey is TYIGQLDYOQQFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-10-7-14(19)15(21-11-3-4-11)8-12(10)13-5-6-20(2)9-16(13,17)18/h7-8,11,13H,3-6,9,19H2,1-2H3.
What are the key properties of 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline?
2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline has a molecular weight of 296.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyloxy-4-(3,3-difluoro-1-methylpiperidin-4-yl)-5-methylaniline is sourced from PubChem (CID 118549944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).