3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine

C12H19BrN2O2 — CID 104803184

IUPAC3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine
SMILESCCNC(Cc1cncc(Br)c1)C(OC)OC
InChIInChI=1S/C12H19BrN2O2/c1-4-15-11(12(16-2)17-3)6-9-5-10(13)8-14-7-9/h5,7-8,11-12,15H,4,6H2,1-3H3
InChIKeyYZJQVBFSNSQIKG-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.98
Rot. Bonds7

About 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine

3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine (PubChem CID 104803184) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine
PubChem CID104803184
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine
SMILESCCNC(Cc1cncc(Br)c1)C(OC)OC
InChIInChI=1S/C12H19BrN2O2/c1-4-15-11(12(16-2)17-3)6-9-5-10(13)8-14-7-9/h5,7-8,11-12,15H,4,6H2,1-3H3
InChIKeyYZJQVBFSNSQIKG-UHFFFAOYSA-N
XLogP1.98
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(5-bromo-3-pyridinyl)-1,1-dimethoxypropan-2-ol
CID 104800369
3-[(5-bromo-3-pyridinyl)methyl]-N-ethylpentan-2-amine
CID 104799912
1-(5-bromo-3-pyridinyl)-N-ethyl-4-(2-methoxyethoxy)butan-2-amine
CID 102928454
2-(5-bromo-3-pyridinyl)-N-ethyl-1-pyridin-4-ylethanamine
CID 104801242
1-(5-bromo-3-pyridinyl)-N-ethyldecan-2-amine
CID 105036977
1-(5-bromo-3-pyridinyl)butan-2-ylhydrazine
CID 105200907
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-amine
CID 116715292
4-(5-bromo-3-pyridinyl)-N-ethyl-1-methoxybutan-2-amine
CID 104800074
2-(5-bromo-3-pyridinyl)-1-(3,5-dibromo-2-pyridinyl)-N-ethylethanamine
CID 104804061
2-(5-bromo-3-pyridinyl)-N-ethyl-1-(4-methoxy-3-methylphenyl)ethanamine
CID 104803662
1-(5-bromo-3-pyridinyl)-N-ethyl-3-phenoxypropan-2-amine
CID 104801827
1-(5-bromo-3-pyridinyl)-N-ethyl-4-pyridin-4-ylbutan-2-amine
CID 105181259

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine (CID 104803184) is 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine is CCNC(Cc1cncc(Br)c1)C(OC)OC.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine?
The InChIKey is YZJQVBFSNSQIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-4-15-11(12(16-2)17-3)6-9-5-10(13)8-14-7-9/h5,7-8,11-12,15H,4,6H2,1-3H3.
What are the key properties of 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine?
3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine has a molecular weight of 303.20 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-N-ethyl-1,1-dimethoxypropan-2-amine is sourced from PubChem (CID 104803184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).