(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol

C15H24N2O — CID 171272024

IUPAC(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H24N2O/c1-11(2)15(18)14(16)12-5-7-13(8-6-12)17-9-3-4-10-17/h5-8,11,14-15,18H,3-4,9-10,16H2,1-2H3/t14-,15+/m0/s1
InChIKeyAQFWKDJAVHIPJK-LSDHHAIUSA-N
MW248.37 g/mol
LogP2.30
Rot. Bonds4

About (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol

(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol (PubChem CID 171272024) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol
PubChem CID171272024
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H24N2O/c1-11(2)15(18)14(16)12-5-7-13(8-6-12)17-9-3-4-10-17/h5-8,11,14-15,18H,3-4,9-10,16H2,1-2H3/t14-,15+/m0/s1
InChIKeyAQFWKDJAVHIPJK-LSDHHAIUSA-N
XLogP2.30
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azepan-1-yl)phenyl]ethanamine
CID 43188750
(1S)-1-(4-piperidin-1-ylphenyl)ethanol
CID 10104408
(1S)-2-methyl-1-(4-morpholin-4-ylphenyl)propan-1-amine
CID 124563582
(1R)-1-(4-piperidin-1-ylphenyl)propan-1-amine
CID 103694418
(2R)-2-amino-2-(4-pyrrolidin-1-ylphenyl)ethanol;hydrochloride
CID 171236557
N-methyl-1-(4-pyrrolidin-1-ylphenyl)ethanamine
CID 43283919
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
3-amino-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 82616433
3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 170829272
2-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 117047484
(1R,2S)-1-phenyl-2-(4-piperidin-1-ylphenyl)ethane-1,2-diol
CID 102036092
(3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol;hydrochloride
CID 171252027

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol?
The IUPAC name of (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol (CID 171272024) is (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol is CC(C)[C@@H](O)[C@@H](N)c1ccc(N2CCCC2)cc1.
What is the InChIKey of (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol?
The InChIKey is AQFWKDJAVHIPJK-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H24N2O/c1-11(2)15(18)14(16)12-5-7-13(8-6-12)17-9-3-4-10-17/h5-8,11,14-15,18H,3-4,9-10,16H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol?
(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol has a molecular weight of 248.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol is sourced from PubChem (CID 171272024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).