3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol

C14H21ClN2O — CID 86815320

IUPAC3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol
SMILESCC(NCC1(O)CCN(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O/c1-11(12-3-5-13(15)6-4-12)16-9-14(18)7-8-17(2)10-14/h3-6,11,16,18H,7-10H2,1-2H3
InChIKeyZUHWDFAWWHHZAP-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.06
Rot. Bonds4

About 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol

3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol (PubChem CID 86815320) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol
PubChem CID86815320
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol
SMILESCC(NCC1(O)CCN(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O/c1-11(12-3-5-13(15)6-4-12)16-9-14(18)7-8-17(2)10-14/h3-6,11,16,18H,7-10H2,1-2H3
InChIKeyZUHWDFAWWHHZAP-UHFFFAOYSA-N
XLogP2.06
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol (CID 86815320) is 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol is CC(NCC1(O)CCN(C)C1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol?
The InChIKey is ZUHWDFAWWHHZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-11(12-3-5-13(15)6-4-12)16-9-14(18)7-8-17(2)10-14/h3-6,11,16,18H,7-10H2,1-2H3.
What are the key properties of 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol?
3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol has a molecular weight of 268.79 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)ethylamino]methyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 86815320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).