1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol

C14H19BrClNO — CID 82781078

IUPAC1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol
SMILESCC1CCCN1CCC(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H19BrClNO/c1-10-3-2-7-17(10)8-6-14(18)12-5-4-11(15)9-13(12)16/h4-5,9-10,14,18H,2-3,6-8H2,1H3
InChIKeyCOPWYRSCCRATAU-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.01
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol

1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol (PubChem CID 82781078) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol
PubChem CID82781078
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol
SMILESCC1CCCN1CCC(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H19BrClNO/c1-10-3-2-7-17(10)8-6-14(18)12-5-4-11(15)9-13(12)16/h4-5,9-10,14,18H,2-3,6-8H2,1H3
InChIKeyCOPWYRSCCRATAU-UHFFFAOYSA-N
XLogP4.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol (CID 82781078) is 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol is CC1CCCN1CCC(O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol?
The InChIKey is COPWYRSCCRATAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-10-3-2-7-17(10)8-6-14(18)12-5-4-11(15)9-13(12)16/h4-5,9-10,14,18H,2-3,6-8H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol?
1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol has a molecular weight of 332.67 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propan-1-ol is sourced from PubChem (CID 82781078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).