1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one

C14H29N3O — CID 120806969

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one
SMILESCCC(C(=O)N1CCC(C)(CN)C1)N(CC)CC
InChIInChI=1S/C14H29N3O/c1-5-12(16(6-2)7-3)13(18)17-9-8-14(4,10-15)11-17/h12H,5-11,15H2,1-4H3
InChIKeyCMKHESWTSFAQPH-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.30
Rot. Bonds6

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one (PubChem CID 120806969) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one
PubChem CID120806969
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one
SMILESCCC(C(=O)N1CCC(C)(CN)C1)N(CC)CC
InChIInChI=1S/C14H29N3O/c1-5-12(16(6-2)7-3)13(18)17-9-8-14(4,10-15)11-17/h12H,5-11,15H2,1-4H3
InChIKeyCMKHESWTSFAQPH-UHFFFAOYSA-N
XLogP1.30
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
CID 120806968
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-ethylsulfanyl-3-methylbutan-1-one
CID 120804705
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 120807181
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-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
CID 120803666
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
CID 120803852
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 107160042
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one
CID 120806217
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methylhexan-1-one;hydrochloride
CID 120803884

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one (CID 120806969) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one is CCC(C(=O)N1CCC(C)(CN)C1)N(CC)CC.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one?
The InChIKey is CMKHESWTSFAQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-5-12(16(6-2)7-3)13(18)17-9-8-14(4,10-15)11-17/h12H,5-11,15H2,1-4H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one has a molecular weight of 255.41 g/mol, XLogP of 1.30, 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-(diethylamino)butan-1-one is sourced from PubChem (CID 120806969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).