1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol

C15H23ClN2O2 — CID 106670521

IUPAC1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol
SMILESCC(C)(C)NCc1ccc(Cl)cc1N1CC(O)C(O)C1
InChIInChI=1S/C15H23ClN2O2/c1-15(2,3)17-7-10-4-5-11(16)6-12(10)18-8-13(19)14(20)9-18/h4-6,13-14,17,19-20H,7-9H2,1-3H3
InChIKeyCEGNNHQGNSRWAB-UHFFFAOYSA-N
MW298.81 g/mol
LogP1.77
Rot. Bonds3

About 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol

1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol (PubChem CID 106670521) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol
PubChem CID106670521
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol
SMILESCC(C)(C)NCc1ccc(Cl)cc1N1CC(O)C(O)C1
InChIInChI=1S/C15H23ClN2O2/c1-15(2,3)17-7-10-4-5-11(16)6-12(10)18-8-13(19)14(20)9-18/h4-6,13-14,17,19-20H,7-9H2,1-3H3
InChIKeyCEGNNHQGNSRWAB-UHFFFAOYSA-N
XLogP1.77
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 114851035
N-[[4-chloro-2-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114848126
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114850835
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 114852910
2-[5-chloro-2-(methylaminomethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 114853359
N-[[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854535
[1-[2-[(tert-butylamino)methyl]-4-chlorophenyl]piperidin-4-yl]methanol
CID 114847855
N-[[5-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114851241
1-[5-chloro-2-(methylaminomethyl)phenyl]-3-methylpiperidin-4-ol
CID 114853985
N-[(2-bromo-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 75361237
1-(2-amino-5-chlorophenyl)pyrrolidine-3,4-diol
CID 106667619
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol (CID 106670521) is 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol is CC(C)(C)NCc1ccc(Cl)cc1N1CC(O)C(O)C1.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol?
The InChIKey is CEGNNHQGNSRWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-15(2,3)17-7-10-4-5-11(16)6-12(10)18-8-13(19)14(20)9-18/h4-6,13-14,17,19-20H,7-9H2,1-3H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol?
1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol has a molecular weight of 298.81 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106670521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).