2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline

C16H26N2 — CID 159373633

IUPAC2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline
SMILES[2H]C([2H])([2H])N(C)c1ccccc1[C@@H]1CCCN1C(C)(C)C
InChIInChI=1S/C16H26N2/c1-16(2,3)18-12-8-11-15(18)13-9-6-7-10-14(13)17(4)5/h6-7,9-10,15H,8,11-12H2,1-5H3/t15-/m0/s1/i4D3
InChIKeySLXOFEAJYJNUID-KYQGHSRQSA-N
MW249.42 g/mol
LogP3.69
Rot. Bonds3

About 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline

2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline (PubChem CID 159373633) has the molecular formula C16H26N2 and a molecular weight of 249.42 g/mol. Its IUPAC name is 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline.

Molecular Properties

Compound Name2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline
PubChem CID159373633
Molecular FormulaC16H26N2
Molecular Weight249.42 g/mol
Exact Mass249.23
IUPAC Name2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline
SMILES[2H]C([2H])([2H])N(C)c1ccccc1[C@@H]1CCCN1C(C)(C)C
InChIInChI=1S/C16H26N2/c1-16(2,3)18-12-8-11-15(18)13-9-6-7-10-14(13)17(4)5/h6-7,9-10,15H,8,11-12H2,1-5H3/t15-/m0/s1/i4D3
InChIKeySLXOFEAJYJNUID-KYQGHSRQSA-N
XLogP3.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 166503867
(2S)-1-tert-butyl-2-(2-methylphenyl)pyrrolidine
CID 157275128
1-tert-butyl-2-(2-phenylphenyl)pyrrolidine
CID 158841914
1-[1-[2-[(2R)-1-tert-butylpyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 172509603
(2S)-1-tert-butyl-2-phenylpyrrolidine;(2R)-1-tert-butyl-2-phenylpyrrolidine
CID 163924303
1-tert-butyl-2-[2-(trifluoromethoxy)phenyl]pyrrolidine
CID 167248870
3-[2-(1-tert-butylpyrrolidin-2-yl)phenyl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 161164754
(2S)-1-tert-butyl-2-[2-(4,4-difluorocyclohexyl)phenyl]pyrrolidine
CID 157275140
2-[2-(dimethylamino)phenyl]pyrrolidine-1-carboxylic acid
CID 175376413
1-tert-butyl-2-(2-cyclopropyl-6-fluorophenyl)pyrrolidine
CID 158072717
(2S,4S)-1-[1-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]phenyl]-2-methylpropan-2-yl]-4-fluoro-2-phenylpiperidine
CID 155148148
N'-[3-(1-tert-butylpyrrolidin-2-yl)-4-cyclopropylphenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 161311798

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline?
The IUPAC name of 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline (CID 159373633) is 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline.
What is the SMILES notation for 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline?
The canonical SMILES for 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline is [2H]C([2H])([2H])N(C)c1ccccc1[C@@H]1CCCN1C(C)(C)C.
What is the InChIKey of 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline?
The InChIKey is SLXOFEAJYJNUID-KYQGHSRQSA-N. The full InChI is InChI=1S/C16H26N2/c1-16(2,3)18-12-8-11-15(18)13-9-6-7-10-14(13)17(4)5/h6-7,9-10,15H,8,11-12H2,1-5H3/t15-/m0/s1/i4D3.
What are the key properties of 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline?
2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline has a molecular weight of 249.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-tert-butylpyrrolidin-2-yl]-N-methyl-N-(trideuteriomethyl)aniline is sourced from PubChem (CID 159373633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).