2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide

C13H20BrN3O — CID 107904634

IUPAC2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(Br)C(=O)N(CCN(C)C)Cc1cccnc1
InChIInChI=1S/C13H20BrN3O/c1-11(14)13(18)17(8-7-16(2)3)10-12-5-4-6-15-9-12/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyDPQPUKFRSAZKSU-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.76
Rot. Bonds6

About 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide

2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 107904634) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID107904634
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(Br)C(=O)N(CCN(C)C)Cc1cccnc1
InChIInChI=1S/C13H20BrN3O/c1-11(14)13(18)17(8-7-16(2)3)10-12-5-4-6-15-9-12/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyDPQPUKFRSAZKSU-UHFFFAOYSA-N
XLogP1.76
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(dimethylamino)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62670710
(2S,3S)-2-amino-N-[2-(dimethylamino)ethyl]-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 61162699
3-amino-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 64896517
N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 61243414
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962
3-(aminomethyl)-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)pentanamide
CID 81083766
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 87008900
(2R)-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 104901002
2-bromo-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
CID 107904597
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010345
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide (CID 107904634) is 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide is CC(Br)C(=O)N(CCN(C)C)Cc1cccnc1.
What is the InChIKey of 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is DPQPUKFRSAZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-11(14)13(18)17(8-7-16(2)3)10-12-5-4-6-15-9-12/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide?
2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 314.23 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 107904634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).