2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine

C18H28ClFN2O — CID 69261997

IUPAC2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine
SMILESCC(C)(C)N1CCC[C@@H]([C@H](OCCN)c2cccc(Cl)c2F)C1
InChIInChI=1S/C18H28ClFN2O/c1-18(2,3)22-10-5-6-13(12-22)17(23-11-9-21)14-7-4-8-15(19)16(14)20/h4,7-8,13,17H,5-6,9-12,21H2,1-3H3/t13-,17+/m1/s1
InChIKeyLLDTZEHALWDPGW-DYVFJYSZSA-N
MW342.89 g/mol
LogP4.01
Rot. Bonds5

About 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine

2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine (PubChem CID 69261997) has the molecular formula C18H28ClFN2O and a molecular weight of 342.89 g/mol. Its IUPAC name is 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine.

Molecular Properties

Compound Name2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine
PubChem CID69261997
Molecular FormulaC18H28ClFN2O
Molecular Weight342.89 g/mol
Exact Mass342.19
IUPAC Name2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine
SMILESCC(C)(C)N1CCC[C@@H]([C@H](OCCN)c2cccc(Cl)c2F)C1
InChIInChI=1S/C18H28ClFN2O/c1-18(2,3)22-10-5-6-13(12-22)17(23-11-9-21)14-7-4-8-15(19)16(14)20/h4,7-8,13,17H,5-6,9-12,21H2,1-3H3/t13-,17+/m1/s1
InChIKeyLLDTZEHALWDPGW-DYVFJYSZSA-N
XLogP4.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine with MolForge

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Related Compounds

tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67191107
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate
CID 59201380
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
2-[(3R)-3-[(R)-(3-chloro-2-fluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]-3-(4,4-difluorocyclohexyl)-N-methylpropan-1-amine
CID 68711616
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68716725
methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[(3S,4R)-4-(2-methylpropyl)piperidin-3-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201723
3-[(2,3-difluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
CID 69264057
(3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 123899521

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine?
The IUPAC name of 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine (CID 69261997) is 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine.
What is the SMILES notation for 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine?
The canonical SMILES for 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine is CC(C)(C)N1CCC[C@@H]([C@H](OCCN)c2cccc(Cl)c2F)C1.
What is the InChIKey of 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine?
The InChIKey is LLDTZEHALWDPGW-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H28ClFN2O/c1-18(2,3)22-10-5-6-13(12-22)17(23-11-9-21)14-7-4-8-15(19)16(14)20/h4,7-8,13,17H,5-6,9-12,21H2,1-3H3/t13-,17+/m1/s1.
What are the key properties of 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine?
2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine has a molecular weight of 342.89 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine is sourced from PubChem (CID 69261997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).