(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol

C13H21N3O — CID 22862233

IUPAC(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
SMILESCN[C@H](CN1CC[C@H](O)C1)c1ccc(N)cc1
InChIInChI=1S/C13H21N3O/c1-15-13(9-16-7-6-12(17)8-16)10-2-4-11(14)5-3-10/h2-5,12-13,15,17H,6-9,14H2,1H3/t12-,13+/m0/s1
InChIKeyTYMJRTFGXNVFLC-QWHCGFSZSA-N
MW235.33 g/mol
LogP0.60
Rot. Bonds4

About (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol

(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol (PubChem CID 22862233) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
PubChem CID22862233
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol
SMILESCN[C@H](CN1CC[C@H](O)C1)c1ccc(N)cc1
InChIInChI=1S/C13H21N3O/c1-15-13(9-16-7-6-12(17)8-16)10-2-4-11(14)5-3-10/h2-5,12-13,15,17H,6-9,14H2,1H3/t12-,13+/m0/s1
InChIKeyTYMJRTFGXNVFLC-QWHCGFSZSA-N
XLogP0.60
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2S)-2-(methylamino)-2-phenylethyl]pyrrolidin-3-ol;dihydrochloride
CID 23594216
(3S)-1-[(2S)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-ol
CID 67673345
(3S)-1-[2-(2,2-dimethoxyethylamino)-2-phenylethyl]pyrrolidin-3-ol
CID 70341809
1-(2-amino-2-phenylethyl)pyrrolidin-3-ol
CID 18939029
N,N-dimethyl-1-[2-(methylamino)-2-phenylethyl]pyrrolidin-3-amine
CID 63164036
N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
CID 67674368
1-[2-(4-aminophenyl)ethyl]pyrrolidin-3-ol
CID 62941498
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-methyl-1-phenylethanamine
CID 135374431
1-[(2S)-3-methyl-2-(methylamino)butyl]pyrrolidin-3-ol
CID 53487330
2,2-bis(4-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethyl]butanamide
CID 57016241
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2,2-diphenylpropanamide;hydrochloride
CID 68537889
1-[3-(3-fluorophenyl)-3-(methylamino)propyl]pyrrolidin-3-ol
CID 62943222

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol (CID 22862233) is (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol is CN[C@H](CN1CC[C@H](O)C1)c1ccc(N)cc1.
What is the InChIKey of (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
The InChIKey is TYMJRTFGXNVFLC-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H21N3O/c1-15-13(9-16-7-6-12(17)8-16)10-2-4-11(14)5-3-10/h2-5,12-13,15,17H,6-9,14H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol?
(3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol has a molecular weight of 235.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-(4-aminophenyl)-2-(methylamino)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 22862233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).