2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone

C13H18N2O2 — CID 170861087

IUPAC2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone
SMILESNCC(=O)c1ccc(OCC2CCNC2)cc1
InChIInChI=1S/C13H18N2O2/c14-7-13(16)11-1-3-12(4-2-11)17-9-10-5-6-15-8-10/h1-4,10,15H,5-9,14H2
InChIKeyKQYDLSVXQXDDNN-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.82
Rot. Bonds5

About 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone

2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone (PubChem CID 170861087) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone
PubChem CID170861087
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone
SMILESNCC(=O)c1ccc(OCC2CCNC2)cc1
InChIInChI=1S/C13H18N2O2/c14-7-13(16)11-1-3-12(4-2-11)17-9-10-5-6-15-8-10/h1-4,10,15H,5-9,14H2
InChIKeyKQYDLSVXQXDDNN-UHFFFAOYSA-N
XLogP0.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[4-(piperidin-4-ylmethoxy)phenyl]ethanone
CID 170861083
2-amino-1-[4-(2-piperidin-4-ylethoxy)phenyl]ethanone;hydrochloride
CID 170861062
2-(4-methylpiperazin-1-yl)-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone;hydrochloride
CID 170862252
N-[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenyl]acetamide
CID 86321304
ethyl 4-(piperidin-3-ylmethoxy)benzoate
CID 24902373
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate
CID 174567843
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
ethyl 4-(piperidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830939
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
CID 62371607
(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone?
The IUPAC name of 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone (CID 170861087) is 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone is NCC(=O)c1ccc(OCC2CCNC2)cc1.
What is the InChIKey of 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone?
The InChIKey is KQYDLSVXQXDDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-7-13(16)11-1-3-12(4-2-11)17-9-10-5-6-15-8-10/h1-4,10,15H,5-9,14H2.
What are the key properties of 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone?
2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 170861087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).