1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol

C14H19BrN2O — CID 114060813

IUPAC1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccc(CNC3CC3)c(Br)c2)C1
InChIInChI=1S/C14H19BrN2O/c15-14-7-12(17-6-5-13(18)9-17)4-1-10(14)8-16-11-2-3-11/h1,4,7,11,13,16,18H,2-3,5-6,8-9H2
InChIKeyIWTFYEFDQJJVOD-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.27
Rot. Bonds4

About 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol

1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol (PubChem CID 114060813) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol
PubChem CID114060813
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol
SMILESOC1CCN(c2ccc(CNC3CC3)c(Br)c2)C1
InChIInChI=1S/C14H19BrN2O/c15-14-7-12(17-6-5-13(18)9-17)4-1-10(14)8-16-11-2-3-11/h1,4,7,11,13,16,18H,2-3,5-6,8-9H2
InChIKeyIWTFYEFDQJJVOD-UHFFFAOYSA-N
XLogP2.27
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol (CID 114060813) is 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol is OC1CCN(c2ccc(CNC3CC3)c(Br)c2)C1.
What is the InChIKey of 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol?
The InChIKey is IWTFYEFDQJJVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c15-14-7-12(17-6-5-13(18)9-17)4-1-10(14)8-16-11-2-3-11/h1,4,7,11,13,16,18H,2-3,5-6,8-9H2.
What are the key properties of 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol?
1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol has a molecular weight of 311.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 114060813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).