4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

C17H27ClN2O2 — CID 120588726

IUPAC4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCCC1CCc1ccccc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-21-16(13-18)12-17(20)19-11-5-8-15(19)10-9-14-6-3-2-4-7-14;/h2-4,6-7,15-16H,5,8-13,18H2,1H3;1H
InChIKeyHLGQNTBWEAGGNU-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.40
Rot. Bonds7

About 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 120588726) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID120588726
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCCC1CCc1ccccc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-21-16(13-18)12-17(20)19-11-5-8-15(19)10-9-14-6-3-2-4-7-14;/h2-4,6-7,15-16H,5,8-13,18H2,1H3;1H
InChIKeyHLGQNTBWEAGGNU-UHFFFAOYSA-N
XLogP2.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 120588727
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
4-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120589509
(2S)-2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119288459
4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one
CID 120590724
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
2-methoxyethyl (2R)-2-(2-phenylethyl)piperidine-1-carboxylate
CID 95724358
4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120594946
4-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxybutan-1-one;hydrochloride
CID 120589943
N-[2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl]benzamide
CID 47066258
[2-oxo-2-[2-(2-phenylethyl)piperidin-1-yl]ethyl]urea
CID 70715527

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 120588726) is 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is COC(CN)CC(=O)N1CCCC1CCc1ccccc1.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is HLGQNTBWEAGGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-21-16(13-18)12-17(20)19-11-5-8-15(19)10-9-14-6-3-2-4-7-14;/h2-4,6-7,15-16H,5,8-13,18H2,1H3;1H.
What are the key properties of 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120588726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).