1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride

C16H31ClN2O2 — CID 120809038

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride
SMILESCC(OC1CCCCCC1)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C16H30N2O2.ClH/c1-13(20-14-7-5-3-4-6-8-14)15(19)18-10-9-16(2,11-17)12-18;/h13-14H,3-12,17H2,1-2H3;1H
InChIKeyMXZYWNUFEXZZHB-UHFFFAOYSA-N
MW318.89 g/mol
LogP2.73
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride (PubChem CID 120809038) has the molecular formula C16H31ClN2O2 and a molecular weight of 318.89 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride
PubChem CID120809038
Molecular FormulaC16H31ClN2O2
Molecular Weight318.89 g/mol
Exact Mass318.21
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride
SMILESCC(OC1CCCCCC1)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C16H30N2O2.ClH/c1-13(20-14-7-5-3-4-6-8-14)15(19)18-10-9-16(2,11-17)12-18;/h13-14H,3-12,17H2,1-2H3;1H
InChIKeyMXZYWNUFEXZZHB-UHFFFAOYSA-N
XLogP2.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.89
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-cyclopentylmethanone
CID 120806071
2-cyclohexyloxy-1-piperazin-1-ylpropan-1-one
CID 82511384
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one;hydrochloride
CID 120804704
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butylsulfanylpropan-1-one;hydrochloride
CID 120804750
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 120809891
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-cyclopentylbutan-1-one;hydrochloride
CID 120805428
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 120808423
(3R)-1-[(2R)-2-cycloheptyloxypropanoyl]pyrrolidine-3-carboxylic acid
CID 124689424
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 120807539
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
CID 120804705
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
CID 120806968

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride (CID 120809038) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride is CC(OC1CCCCCC1)C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride?
The InChIKey is MXZYWNUFEXZZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.ClH/c1-13(20-14-7-5-3-4-6-8-14)15(19)18-10-9-16(2,11-17)12-18;/h13-14H,3-12,17H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride has a molecular weight of 318.89 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cycloheptyloxypropan-1-one;hydrochloride is sourced from PubChem (CID 120809038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).