(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

C16H25N3O2 — CID 104905114

IUPAC(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCN(C)CC1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C16H25N3O2/c1-18(2)11-13-4-3-9-19(13)16(21)15(17)10-12-5-7-14(20)8-6-12/h5-8,13,15,20H,3-4,9-11,17H2,1-2H3/t13?,15-/m1/s1
InChIKeyKWBCLLPEFSHGAT-AWKYBWMHSA-N
MW291.39 g/mol
LogP0.81
Rot. Bonds5

About (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 104905114) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID104905114
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCN(C)CC1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C16H25N3O2/c1-18(2)11-13-4-3-9-19(13)16(21)15(17)10-12-5-7-14(20)8-6-12/h5-8,13,15,20H,3-4,9-11,17H2,1-2H3/t13?,15-/m1/s1
InChIKeyKWBCLLPEFSHGAT-AWKYBWMHSA-N
XLogP0.81
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62889985
(2S)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61409766
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
2-amino-3-(4-hydroxyphenyl)-1-(2-methylazepan-1-yl)propan-1-one
CID 77020980
(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 62889117
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2R)-2-amino-1-(2,5-dimethylpiperidin-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905282
(2R)-2-amino-1-(4-ethylazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905212
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 14189345
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 10437174
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 104905114) is (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is CN(C)CC1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is KWBCLLPEFSHGAT-AWKYBWMHSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-18(2)11-13-4-3-9-19(13)16(21)15(17)10-12-5-7-14(20)8-6-12/h5-8,13,15,20H,3-4,9-11,17H2,1-2H3/t13?,15-/m1/s1.
What are the key properties of (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?
(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 291.39 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 104905114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).