4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline

C15H21F3N2O — CID 81117841

IUPAC4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(CCOCC1CC1)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O/c1-20(6-7-21-10-11-2-3-11)9-12-4-5-13(19)8-14(12)15(16,17)18/h4-5,8,11H,2-3,6-7,9-10,19H2,1H3
InChIKeySYYTUGGWWXUFLZ-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.15
Rot. Bonds7

About 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline

4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117841) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117841
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(CCOCC1CC1)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O/c1-20(6-7-21-10-11-2-3-11)9-12-4-5-13(19)8-14(12)15(16,17)18/h4-5,8,11H,2-3,6-7,9-10,19H2,1H3
InChIKeySYYTUGGWWXUFLZ-UHFFFAOYSA-N
XLogP3.15
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aniline, p-(3-(2-(diethylamino)ethoxy)propyl)-
CID 33202
4-[1-(Morpholin-4-yl)ethyl]aniline
CID 50987527
4-((Dimethylamino)methyl)-3-(trifluoromethyl)aniline
CID 57431457
4-(Morpholinomethyl)-3-(trifluoromethyl)aniline
CID 59864213
4-[(2-Methoxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43138498
(4-(Morpholin-4-yl)-2-(trifluoromethyl)phenyl)methanamine
CID 39869111
Benzonitrile, 4-[(2-methoxyethyl)propylamino]-2-(trifluoromethyl)-
CID 11437632
3-(Morpholin-4-ylmethyl)-4-(1,1,2,2,2-pentafluoroethyl)aniline
CID 21959471
4-(3-Dimethylamino-propyl)-3-(trifluoromethyl)aniline
CID 23155257
4-[3-(Difluoromethyl)-4-propan-2-ylphenyl]-2,2-dimethylmorpholine
CID 58278751
(2R,6S)-4-[3-(difluoromethyl)-4-propan-2-ylphenyl]-2,6-dimethylmorpholine
CID 58279202
N-[3-[4-amino-2-(trifluoromethyl)phenyl]cyclopentyl]-N-methyloxan-4-amine
CID 59487162

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline (CID 81117841) is 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline is CN(CCOCC1CC1)Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is SYYTUGGWWXUFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-20(6-7-21-10-11-2-3-11)9-12-4-5-13(19)8-14(12)15(16,17)18/h4-5,8,11H,2-3,6-7,9-10,19H2,1H3.
What are the key properties of 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 302.34 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).