1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol

C15H23ClN2O — CID 81149037

IUPAC1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
SMILESCC(C)CNCc1ccc(N2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-11(2)8-17-9-12-3-4-15(14(16)7-12)18-6-5-13(19)10-18/h3-4,7,11,13,17,19H,5-6,8-10H2,1-2H3
InChIKeyBLPAYTQOEGJYRY-UHFFFAOYSA-N
MW282.81 g/mol
LogP2.66
Rot. Bonds5

About 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol

1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol (PubChem CID 81149037) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
PubChem CID81149037
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
SMILESCC(C)CNCc1ccc(N2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-11(2)8-17-9-12-3-4-15(14(16)7-12)18-6-5-13(19)10-18/h3-4,7,11,13,17,19H,5-6,8-10H2,1-2H3
InChIKeyBLPAYTQOEGJYRY-UHFFFAOYSA-N
XLogP2.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 52.66
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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Related Compounds

1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960937
1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
CID 81148887
1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
CID 81148819
N-[[3-chloro-4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 81147425
3-methyl-1-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-ol
CID 114679400
N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 81147437
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689
1-[5-[(2-methylpropylamino)methyl]-2-pyridinyl]piperidin-3-ol
CID 80630040
1-[3-chloro-2-(methylaminomethyl)phenyl]pyrrolidin-3-ol
CID 62943201
[3-methyl-1-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 102782606
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid
CID 84753266

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol (CID 81149037) is 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol is CC(C)CNCc1ccc(N2CCC(O)C2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol?
The InChIKey is BLPAYTQOEGJYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-11(2)8-17-9-12-3-4-15(14(16)7-12)18-6-5-13(19)10-18/h3-4,7,11,13,17,19H,5-6,8-10H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol?
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol has a molecular weight of 282.81 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 81149037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).