1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol

C15H23ClN2O — CID 81148819

IUPAC1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
SMILESCC(C)(C)NCc1ccc(N2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-15(2,3)17-9-11-4-5-14(13(16)8-11)18-7-6-12(19)10-18/h4-5,8,12,17,19H,6-7,9-10H2,1-3H3
InChIKeyFEEUAKYHBQTHQA-UHFFFAOYSA-N
MW282.81 g/mol
LogP2.80
Rot. Bonds3

About 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol

1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol (PubChem CID 81148819) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
PubChem CID81148819
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
SMILESCC(C)(C)NCc1ccc(N2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C15H23ClN2O/c1-15(2,3)17-9-11-4-5-14(13(16)8-11)18-7-6-12(19)10-18/h4-5,8,12,17,19H,6-7,9-10H2,1-3H3
InChIKeyFEEUAKYHBQTHQA-UHFFFAOYSA-N
XLogP2.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 52.80
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-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
CID 81148887
2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol
CID 114798673
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 81149037
[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
CID 81147829
N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 81143074
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960937
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 64597182
1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol
CID 62941166
1-[3-chloro-2-(methylaminomethyl)phenyl]pyrrolidin-3-ol
CID 62943201
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
N-[[3-chloro-4-(3-ethylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 81146788
1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]-1,4-diazepan-5-one
CID 81143479

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol (CID 81148819) is 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol is CC(C)(C)NCc1ccc(N2CCC(O)C2)c(Cl)c1.
What is the InChIKey of 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol?
The InChIKey is FEEUAKYHBQTHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-15(2,3)17-9-11-4-5-14(13(16)8-11)18-7-6-12(19)10-18/h4-5,8,12,17,19H,6-7,9-10H2,1-3H3.
What are the key properties of 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol?
1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol has a molecular weight of 282.81 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol is sourced from PubChem (CID 81148819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).