[3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride

C15H22ClF3N2 — CID 120846932

IUPAC[3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1cc(C(F)(F)F)ccc1CN1CCC(C)(CN)C1.Cl
InChIInChI=1S/C15H21F3N2.ClH/c1-11-7-13(15(16,17)18)4-3-12(11)8-20-6-5-14(2,9-19)10-20;/h3-4,7H,5-6,8-10,19H2,1-2H3;1H
InChIKeyVBNOITCZQYPHLX-UHFFFAOYSA-N
MW322.80 g/mol
LogP3.61
Rot. Bonds3

About [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride

[3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120846932) has the molecular formula C15H22ClF3N2 and a molecular weight of 322.80 g/mol. Its IUPAC name is [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120846932
Molecular FormulaC15H22ClF3N2
Molecular Weight322.80 g/mol
Exact Mass322.14
IUPAC Name[3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCc1cc(C(F)(F)F)ccc1CN1CCC(C)(CN)C1.Cl
InChIInChI=1S/C15H21F3N2.ClH/c1-11-7-13(15(16,17)18)4-3-12(11)8-20-6-5-14(2,9-19)10-20;/h3-4,7H,5-6,8-10,19H2,1-2H3;1H
InChIKeyVBNOITCZQYPHLX-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(4-bromo-2-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781223
4-fluoro-4-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 138699848
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780785
[1-[(4-tert-butylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771872
[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120771783
[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781196
[1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine;hydrochloride
CID 120834617
[1-[(2,6-dimethylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120773794
[1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771819
2-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-N,N-dimethylaniline;hydrochloride
CID 120780771
[1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780449
[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 114082076

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120846932) is [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride is Cc1cc(C(F)(F)F)ccc1CN1CCC(C)(CN)C1.Cl.
What is the InChIKey of [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is VBNOITCZQYPHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2.ClH/c1-11-7-13(15(16,17)18)4-3-12(11)8-20-6-5-14(2,9-19)10-20;/h3-4,7H,5-6,8-10,19H2,1-2H3;1H.
What are the key properties of [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 322.80 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120846932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).