[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride

C17H26Cl2FN3O — CID 120807046

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(N3CCCC3)c(F)c2)C1.Cl.Cl
InChIInChI=1S/C17H24FN3O.2ClH/c1-17(11-19)6-9-21(12-17)16(22)13-4-5-15(14(18)10-13)20-7-2-3-8-20;;/h4-5,10H,2-3,6-9,11-12,19H2,1H3;2*1H
InChIKeyKGPZYZYAONRLKC-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.08
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride (PubChem CID 120807046) has the molecular formula C17H26Cl2FN3O and a molecular weight of 378.32 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride
PubChem CID120807046
Molecular FormulaC17H26Cl2FN3O
Molecular Weight378.32 g/mol
Exact Mass377.14
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(N3CCCC3)c(F)c2)C1.Cl.Cl
InChIInChI=1S/C17H24FN3O.2ClH/c1-17(11-19)6-9-21(12-17)16(22)13-4-5-15(14(18)10-13)20-7-2-3-8-20;;/h4-5,10H,2-3,6-9,11-12,19H2,1H3;2*1H
InChIKeyKGPZYZYAONRLKC-UHFFFAOYSA-N
XLogP3.08
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120809562
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[6-(azepan-1-yl)-3-pyridinyl]methanone
CID 120805277
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;hydrochloride
CID 120810322
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 120810267
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 120807609
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
[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

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride (CID 120807046) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride is CC1(CN)CCN(C(=O)c2ccc(N3CCCC3)c(F)c2)C1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride?
The InChIKey is KGPZYZYAONRLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O.2ClH/c1-17(11-19)6-9-21(12-17)16(22)13-4-5-15(14(18)10-13)20-7-2-3-8-20;;/h4-5,10H,2-3,6-9,11-12,19H2,1H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride has a molecular weight of 378.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone;dihydrochloride is sourced from PubChem (CID 120807046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).