2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline

C13H18F2N2O — CID 115208207

IUPAC2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCOc1cc(F)c(N(C)CC2CCCN2)cc1F
InChIInChI=1S/C13H18F2N2O/c1-17(8-9-4-3-5-16-9)12-6-11(15)13(18-2)7-10(12)14/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyDYEDDVNDMGREAL-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.16
Rot. Bonds4

About 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline

2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline (PubChem CID 115208207) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
PubChem CID115208207
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
SMILESCOc1cc(F)c(N(C)CC2CCCN2)cc1F
InChIInChI=1S/C13H18F2N2O/c1-17(8-9-4-3-5-16-9)12-6-11(15)13(18-2)7-10(12)14/h6-7,9,16H,3-5,8H2,1-2H3
InChIKeyDYEDDVNDMGREAL-UHFFFAOYSA-N
XLogP2.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208156
2-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208444
N-(azepan-2-ylmethyl)-2-fluoro-N-methylaniline
CID 64569973
1-cyclopropyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106604286
4-fluoro-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 94333109
3-fluoro-4-[methyl(piperidin-2-ylmethyl)amino]benzenesulfonamide
CID 106642160
N-methyl-1-pyrrolidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 106602528
2-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]pyrrolidine
CID 117396171
(2R)-2-[(5-fluoro-2-methoxyphenoxy)methyl]pyrrolidine
CID 67315733
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106614885
3,4-dimethoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210196
3-fluoro-N-(2-hydroxyethyl)-4-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106613059

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline?
The IUPAC name of 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline (CID 115208207) is 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline.
What is the SMILES notation for 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline?
The canonical SMILES for 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline is COc1cc(F)c(N(C)CC2CCCN2)cc1F.
What is the InChIKey of 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline?
The InChIKey is DYEDDVNDMGREAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-17(8-9-4-3-5-16-9)12-6-11(15)13(18-2)7-10(12)14/h6-7,9,16H,3-5,8H2,1-2H3.
What are the key properties of 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline?
2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline has a molecular weight of 256.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline is sourced from PubChem (CID 115208207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).