[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone

C14H19BrN2O3 — CID 119630913

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC2CN)cc(OC)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-19-11-6-9(7-12(20-2)13(11)15)14(18)17-5-3-4-10(17)8-16/h6-7,10H,3-5,8,16H2,1-2H3
InChIKeyKLLLXWJSVZQDDT-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.03
Rot. Bonds4

About [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone

[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone (PubChem CID 119630913) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone
PubChem CID119630913
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC2CN)cc(OC)c1Br
InChIInChI=1S/C14H19BrN2O3/c1-19-11-6-9(7-12(20-2)13(11)15)14(18)17-5-3-4-10(17)8-16/h6-7,10H,3-5,8,16H2,1-2H3
InChIKeyKLLLXWJSVZQDDT-UHFFFAOYSA-N
XLogP2.03
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119630912
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119632145
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 51231649
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
CID 119632890
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
N-[5-[2-(aminomethyl)piperidine-1-carbonyl]-2,3-dimethoxyphenyl]acetamide;hydrochloride
CID 119466542
(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone (CID 119630913) is [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC2CN)cc(OC)c1Br.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone?
The InChIKey is KLLLXWJSVZQDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-11-6-9(7-12(20-2)13(11)15)14(18)17-5-3-4-10(17)8-16/h6-7,10H,3-5,8,16H2,1-2H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone has a molecular weight of 343.22 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 119630913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).