1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol

C13H20N2O — CID 103356537

IUPAC1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol
SMILESC[C@H](N)c1ccc(N2CCC(C)(O)C2)cc1
InChIInChI=1S/C13H20N2O/c1-10(14)11-3-5-12(6-4-11)15-8-7-13(2,16)9-15/h3-6,10,16H,7-9,14H2,1-2H3/t10-,13?/m0/s1
InChIKeyIZGIBVKHWQIYQO-NKUHCKNESA-N
MW220.32 g/mol
LogP1.67
Rot. Bonds2

About 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol

1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol (PubChem CID 103356537) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol
PubChem CID103356537
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol
SMILESC[C@H](N)c1ccc(N2CCC(C)(O)C2)cc1
InChIInChI=1S/C13H20N2O/c1-10(14)11-3-5-12(6-4-11)15-8-7-13(2,16)9-15/h3-6,10,16H,7-9,14H2,1-2H3/t10-,13?/m0/s1
InChIKeyIZGIBVKHWQIYQO-NKUHCKNESA-N
XLogP1.67
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.67
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-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol
CID 103356747
(1S)-1-[4-(3-methoxy-3-methylpiperidin-1-yl)phenyl]ethanamine
CID 107393087
1-[4-(azepan-1-yl)phenyl]ethanamine
CID 43188750
3-methyl-1-(6-propan-2-yl-3-pyridinyl)pyrrolidin-3-ol
CID 153422486
1-[5-[(1R)-1-aminoethyl]-2-pyridinyl]-3-methylpiperidin-3-ol
CID 104876737
1-[6-[(1R)-1-aminopropyl]-3-pyridinyl]-3-methylpyrrolidin-3-ol
CID 103356557
1-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-methylpiperidin-3-ol
CID 104876734
1-[4-[(1S)-1-aminoethyl]-2-pyridinyl]-3-methylpiperidin-3-ol
CID 104876735
1-[4-[(1R)-1-aminoethyl]-2-pyridinyl]-3-methylpiperidin-3-ol
CID 104876717
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-ol
CID 172794168
1-[4-(4-phenylpiperazin-1-yl)phenyl]ethanamine
CID 43188772
(3R)-3-(difluoromethyl)-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol
CID 164739379

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol (CID 103356537) is 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol is C[C@H](N)c1ccc(N2CCC(C)(O)C2)cc1.
What is the InChIKey of 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol?
The InChIKey is IZGIBVKHWQIYQO-NKUHCKNESA-N. The full InChI is InChI=1S/C13H20N2O/c1-10(14)11-3-5-12(6-4-11)15-8-7-13(2,16)9-15/h3-6,10,16H,7-9,14H2,1-2H3/t10-,13?/m0/s1.
What are the key properties of 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol?
1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol has a molecular weight of 220.32 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103356537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).