1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine

C15H25N3 — CID 112736995

IUPAC1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(C[C@@H](N)c2ccccc2)CC1N(C)C
InChIInChI=1S/C15H25N3/c1-12-9-18(11-15(12)17(2)3)10-14(16)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11,16H2,1-3H3/t12?,14-,15?/m1/s1
InChIKeyYRPNGINVGJUOJU-HNFVBEJKSA-N
MW247.39 g/mol
LogP1.57
Rot. Bonds4

About 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine

1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 112736995) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID112736995
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(C[C@@H](N)c2ccccc2)CC1N(C)C
InChIInChI=1S/C15H25N3/c1-12-9-18(11-15(12)17(2)3)10-14(16)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11,16H2,1-3H3/t12?,14-,15?/m1/s1
InChIKeyYRPNGINVGJUOJU-HNFVBEJKSA-N
XLogP1.57
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-phenylpropanoate
CID 81452459
1-[2-amino-2-(2-ethoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81452250
(1R)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-phenylethanamine
CID 30072743
1-[2-amino-2-(2,4-dimethylphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464731
1-(4-aminophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]ethanol
CID 81460146
2-(3-fluoroazetidin-1-yl)-1-phenylethanamine;hydrochloride
CID 134586238
1-[3-amino-3-(2-fluorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474862
2-(3,4-dimethylpyrrolidin-1-yl)-1-(4-ethylphenyl)ethanamine
CID 79187944
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
(1R)-2-(azetidin-1-yl)-1-phenylethanamine
CID 58948538
(3R)-3-amino-N-[(3S,4S)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
CID 124683430
1-phenyl-2-(2,3,5-trimethylpiperidin-1-yl)ethanamine
CID 114592777

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 112736995) is 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(C[C@@H](N)c2ccccc2)CC1N(C)C.
What is the InChIKey of 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is YRPNGINVGJUOJU-HNFVBEJKSA-N. The full InChI is InChI=1S/C15H25N3/c1-12-9-18(11-15(12)17(2)3)10-14(16)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11,16H2,1-3H3/t12?,14-,15?/m1/s1.
What are the key properties of 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 247.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-2-phenylethyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 112736995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).