[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride

C13H17BrCl2N2O — CID 120808782

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(Br)ccc2Cl)C1.Cl
InChIInChI=1S/C13H16BrClN2O.ClH/c1-13(7-16)4-5-17(8-13)12(18)10-6-9(14)2-3-11(10)15;/h2-3,6H,4-5,7-8,16H2,1H3;1H
InChIKeyNPRPPTXOOJDOPY-UHFFFAOYSA-N
MW368.10 g/mol
LogP3.34
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride (PubChem CID 120808782) has the molecular formula C13H17BrCl2N2O and a molecular weight of 368.10 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
PubChem CID120808782
Molecular FormulaC13H17BrCl2N2O
Molecular Weight368.10 g/mol
Exact Mass365.99
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cc(Br)ccc2Cl)C1.Cl
InChIInChI=1S/C13H16BrClN2O.ClH/c1-13(7-16)4-5-17(8-13)12(18)10-6-9(14)2-3-11(10)15;/h2-3,6H,4-5,7-8,16H2,1H3;1H
InChIKeyNPRPPTXOOJDOPY-UHFFFAOYSA-N
XLogP3.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-tert-butylurea;hydrochloride
CID 120809764
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dichloro-2-methoxyphenyl)methanone;hydrochloride
CID 120806234
1-(5-bromo-2-chlorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145819
(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282955
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120803960
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444
[1-(5-bromo-2-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777267
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
CID 120807398

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride (CID 120808782) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride is CC1(CN)CCN(C(=O)c2cc(Br)ccc2Cl)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride?
The InChIKey is NPRPPTXOOJDOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O.ClH/c1-13(7-16)4-5-17(8-13)12(18)10-6-9(14)2-3-11(10)15;/h2-3,6H,4-5,7-8,16H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride has a molecular weight of 368.10 g/mol, XLogP of 3.34, 2 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]-(5-bromo-2-chlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 120808782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).