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

C17H27ClN2O — CID 114798673

IUPAC2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol
SMILESCC(C)(C)NCc1ccc(N2CCC(CCO)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-17(2,3)19-11-14-4-5-16(15(18)10-14)20-8-6-13(12-20)7-9-21/h4-5,10,13,19,21H,6-9,11-12H2,1-3H3
InChIKeyNAQZIOLPFLHTBM-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.44
Rot. Bonds5

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

2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol (PubChem CID 114798673) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol
PubChem CID114798673
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol
SMILESCC(C)(C)NCc1ccc(N2CCC(CCO)C2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-17(2,3)19-11-14-4-5-16(15(18)10-14)20-8-6-13(12-20)7-9-21/h4-5,10,13,19,21H,6-9,11-12H2,1-3H3
InChIKeyNAQZIOLPFLHTBM-UHFFFAOYSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.44
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-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
CID 81148819
2-[1-[2-[(tert-butylamino)methyl]-4-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 114798666
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 64597182
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465
2-[1-[5-[(tert-butylamino)methyl]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 114798609
[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
CID 81147829
N-[[1-(4-bromo-2-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62512586
N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 81143074
[4-[4-[(tert-butylamino)methyl]-2-methylphenyl]morpholin-2-yl]methanol
CID 81194556
1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
CID 81148887
[1-[2-[(tert-butylamino)methyl]-4-chlorophenyl]piperidin-4-yl]methanol
CID 114847855
N-[[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62511596

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol (CID 114798673) is 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol is CC(C)(C)NCc1ccc(N2CCC(CCO)C2)c(Cl)c1.
What is the InChIKey of 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol?
The InChIKey is NAQZIOLPFLHTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-17(2,3)19-11-14-4-5-16(15(18)10-14)20-8-6-13(12-20)7-9-21/h4-5,10,13,19,21H,6-9,11-12H2,1-3H3.
What are the key properties of 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol?
2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol has a molecular weight of 310.87 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114798673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).