[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone

C21H30N2O — CID 120807139

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
SMILESCC1(CN)CCN(C(=O)C2(Cc3ccccc3)CC3CCC2C3)C1
InChIInChI=1S/C21H30N2O/c1-20(14-22)9-10-23(15-20)19(24)21(12-16-5-3-2-4-6-16)13-17-7-8-18(21)11-17/h2-6,17-18H,7-15,22H2,1H3
InChIKeyCQTYFBDBMYLIHU-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.23
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone (PubChem CID 120807139) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
PubChem CID120807139
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
SMILESCC1(CN)CCN(C(=O)C2(Cc3ccccc3)CC3CCC2C3)C1
InChIInChI=1S/C21H30N2O/c1-20(14-22)9-10-23(15-20)19(24)21(12-16-5-3-2-4-6-16)13-17-7-8-18(21)11-17/h2-6,17-18H,7-15,22H2,1H3
InChIKeyCQTYFBDBMYLIHU-UHFFFAOYSA-N
XLogP3.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-benzyl-2-bicyclo[2.2.1]heptanyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973265
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
(2R)-4-[(1S,2S,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]morpholine-2-carboxamide
CID 129378329
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120655774
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(3-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanone;hydrochloride
CID 120814897
(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-phenylcyclohexyl)methanone;hydrochloride
CID 120805422
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 120805459
[(1S,2S,4S)-2-[(3-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-morpholin-4-ylmethanone
CID 98790903
2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62738506
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-benzoylpiperidin-4-yl)methanone
CID 120809229
(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378345

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone (CID 120807139) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone is CC1(CN)CCN(C(=O)C2(Cc3ccccc3)CC3CCC2C3)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone?
The InChIKey is CQTYFBDBMYLIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-20(14-22)9-10-23(15-20)19(24)21(12-16-5-3-2-4-6-16)13-17-7-8-18(21)11-17/h2-6,17-18H,7-15,22H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone has a molecular weight of 326.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone is sourced from PubChem (CID 120807139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).