1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol

C13H20N2O — CID 112624191

IUPAC1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
SMILESCc1cc(N2CCC(C(C)O)C2)ccc1N
InChIInChI=1S/C13H20N2O/c1-9-7-12(3-4-13(9)14)15-6-5-11(8-15)10(2)16/h3-4,7,10-11,16H,5-6,8,14H2,1-2H3
InChIKeyHJROTNQZOOWGNS-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.78
Rot. Bonds2

About 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol

1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol (PubChem CID 112624191) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
PubChem CID112624191
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
SMILESCc1cc(N2CCC(C(C)O)C2)ccc1N
InChIInChI=1S/C13H20N2O/c1-9-7-12(3-4-13(9)14)15-6-5-11(8-15)10(2)16/h3-4,7,10-11,16H,5-6,8,14H2,1-2H3
InChIKeyHJROTNQZOOWGNS-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol (CID 112624191) is 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol is Cc1cc(N2CCC(C(C)O)C2)ccc1N.
What is the InChIKey of 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is HJROTNQZOOWGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-9-7-12(3-4-13(9)14)15-6-5-11(8-15)10(2)16/h3-4,7,10-11,16H,5-6,8,14H2,1-2H3.
What are the key properties of 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol?
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 220.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 112624191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).