4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline

C13H17F3N2 — CID 62128950

IUPAC4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1cc(N(CC(F)(F)F)C2CC2)ccc1CN
InChIInChI=1S/C13H17F3N2/c1-9-6-12(3-2-10(9)7-17)18(11-4-5-11)8-13(14,15)16/h2-3,6,11H,4-5,7-8,17H2,1H3
InChIKeyABRCPRSLJRXVCS-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.98
Rot. Bonds4

About 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline

4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 62128950) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID62128950
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1cc(N(CC(F)(F)F)C2CC2)ccc1CN
InChIInChI=1S/C13H17F3N2/c1-9-6-12(3-2-10(9)7-17)18(11-4-5-11)8-13(14,15)16/h2-3,6,11H,4-5,7-8,17H2,1H3
InChIKeyABRCPRSLJRXVCS-UHFFFAOYSA-N
XLogP2.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-cyclopropyl-N-(2-methoxyethyl)-3-methylaniline
CID 62135216
3-amino-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1-methyl-3H-indol-2-one
CID 81302044
5-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 80630541
4-(bromomethyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
CID 107082234
4-(aminomethyl)-N,3-dimethyl-N-(3-methylcyclohexyl)aniline
CID 62136395
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile
CID 55008751
2-(2-aminoethyl)-N-cyclopropyl-4-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 55236190
2-[4-(aminomethyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 81273324
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 102815940
4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62129967
4-(aminomethyl)-N,3-dimethyl-N-[4-(trifluoromethyl)phenyl]benzamide;ethane
CID 143188892
4-(bromomethyl)-N-cyclopentyl-N-ethyl-3-methylaniline
CID 107080258

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline (CID 62128950) is 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline is Cc1cc(N(CC(F)(F)F)C2CC2)ccc1CN.
What is the InChIKey of 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is ABRCPRSLJRXVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-9-6-12(3-2-10(9)7-17)18(11-4-5-11)8-13(14,15)16/h2-3,6,11H,4-5,7-8,17H2,1H3.
What are the key properties of 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline?
4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 258.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 62128950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).