4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline

C15H22F3N3 — CID 81117739

IUPAC4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(Cc1ccc(N)cc1C(F)(F)F)CC1CCCN1C
InChIInChI=1S/C15H22F3N3/c1-20(10-13-4-3-7-21(13)2)9-11-5-6-12(19)8-14(11)15(16,17)18/h5-6,8,13H,3-4,7,9-10,19H2,1-2H3
InChIKeyMATYECWRJRRBKF-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.81
Rot. Bonds4

About 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline

4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117739) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117739
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(Cc1ccc(N)cc1C(F)(F)F)CC1CCCN1C
InChIInChI=1S/C15H22F3N3/c1-20(10-13-4-3-7-21(13)2)9-11-5-6-12(19)8-14(11)15(16,17)18/h5-6,8,13H,3-4,7,9-10,19H2,1-2H3
InChIKeyMATYECWRJRRBKF-UHFFFAOYSA-N
XLogP2.81
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.81
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

4-[[cyclopentylmethyl(methyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116864
N-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpiperidin-3-amine
CID 81117134
4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116723
3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]aniline
CID 79304453
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79303970
N-[(2-bromo-4-fluorophenyl)methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79315406
4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342
4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117529
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(trifluoromethyl)aniline
CID 62885220
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79314064
4-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]phenol
CID 82982815
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117841

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline (CID 81117739) is 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline is CN(Cc1ccc(N)cc1C(F)(F)F)CC1CCCN1C.
What is the InChIKey of 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is MATYECWRJRRBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c1-20(10-13-4-3-7-21(13)2)9-11-5-6-12(19)8-14(11)15(16,17)18/h5-6,8,13H,3-4,7,9-10,19H2,1-2H3.
What are the key properties of 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline?
4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 301.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).