[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C16H22N2O3 — CID 120810267

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H22N2O3/c1-16(10-17)5-6-18(11-16)15(19)12-3-4-13-14(9-12)21-8-2-7-20-13/h3-4,9H,2,5-8,10-11,17H2,1H3
InChIKeyWPWYRRMBFQCVAU-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.66
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 120810267) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID120810267
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H22N2O3/c1-16(10-17)5-6-18(11-16)15(19)12-3-4-13-14(9-12)21-8-2-7-20-13/h3-4,9H,2,5-8,10-11,17H2,1H3
InChIKeyWPWYRRMBFQCVAU-UHFFFAOYSA-N
XLogP1.66
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
CID 120808112
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 120806812
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylbenzamide;hydrochloride
CID 120808264
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride
CID 120807046
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 120805419
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 120809683
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 120808564
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone;dihydrochloride
CID 120805286

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 120810267) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is CC1(CN)CCN(C(=O)c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is WPWYRRMBFQCVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(10-17)5-6-18(11-16)15(19)12-3-4-13-14(9-12)21-8-2-7-20-13/h3-4,9H,2,5-8,10-11,17H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 290.36 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 120810267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).