[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride

C13H18BrClN2O — CID 119633395

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
SMILESCc1c(Br)cccc1C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C13H17BrN2O.ClH/c1-9-11(5-2-6-12(9)14)13(17)16-7-3-4-10(16)8-15;/h2,5-6,10H,3-4,7-8,15H2,1H3;1H
InChIKeyNVDRMAASQUUUGJ-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.74
Rot. Bonds2

About [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride (PubChem CID 119633395) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
PubChem CID119633395
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
SMILESCc1c(Br)cccc1C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C13H17BrN2O.ClH/c1-9-11(5-2-6-12(9)14)13(17)16-7-3-4-10(16)8-15;/h2,5-6,10H,3-4,7-8,15H2,1H3;1H
InChIKeyNVDRMAASQUUUGJ-UHFFFAOYSA-N
XLogP2.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-(aminomethyl)piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513776
[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride
CID 119633627
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
[2-(aminomethyl)azepan-1-yl]-(2,3-dimethylphenyl)methanone
CID 116640061
3-amino-N-[[1-(3-bromo-2-methylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120579999
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methylquinolin-8-yl)methanone
CID 124699260
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride (CID 119633395) is [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride is Cc1c(Br)cccc1C(=O)N1CCCC1CN.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride?
The InChIKey is NVDRMAASQUUUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.ClH/c1-9-11(5-2-6-12(9)14)13(17)16-7-3-4-10(16)8-15;/h2,5-6,10H,3-4,7-8,15H2,1H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride has a molecular weight of 333.66 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119633395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).