1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride

C19H31ClN2O2 — CID 120804732

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride
SMILESCCC(Oc1ccccc1C(C)C)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-5-16(18(22)21-11-10-19(4,12-20)13-21)23-17-9-7-6-8-15(17)14(2)3;/h6-9,14,16H,5,10-13,20H2,1-4H3;1H
InChIKeyLRYDTMBTOXDVGW-UHFFFAOYSA-N
MW354.92 g/mol
LogP3.59
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride (PubChem CID 120804732) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride
PubChem CID120804732
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride
SMILESCCC(Oc1ccccc1C(C)C)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-5-16(18(22)21-11-10-19(4,12-20)13-21)23-17-9-7-6-8-15(17)14(2)3;/h6-9,14,16H,5,10-13,20H2,1-4H3;1H
InChIKeyLRYDTMBTOXDVGW-UHFFFAOYSA-N
XLogP3.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
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-naphthalen-2-ylpropan-1-one
CID 120809709
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 120810370
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one;hydrochloride
CID 120808590
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
CID 120804939
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propan-2-yloxy-2-pyridinyl)methanone;dihydrochloride
CID 120806144
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one
CID 120806217
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
CID 120803852

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride (CID 120804732) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride is CCC(Oc1ccccc1C(C)C)C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride?
The InChIKey is LRYDTMBTOXDVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.ClH/c1-5-16(18(22)21-11-10-19(4,12-20)13-21)23-17-9-7-6-8-15(17)14(2)3;/h6-9,14,16H,5,10-13,20H2,1-4H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride has a molecular weight of 354.92 g/mol, XLogP of 3.59, 6 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-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 120804732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).