N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine

C13H20BrClN2 — CID 106252231

IUPACN-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CCl)CNCc1cncc(Br)c1
InChIInChI=1S/C13H20BrClN2/c1-3-13(4-2,9-15)10-17-7-11-5-12(14)8-16-6-11/h5-6,8,17H,3-4,7,9-10H2,1-2H3
InChIKeyHXBHFIRWRKKAJN-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.98
Rot. Bonds7

About N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine

N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine (PubChem CID 106252231) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
PubChem CID106252231
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CCl)CNCc1cncc(Br)c1
InChIInChI=1S/C13H20BrClN2/c1-3-13(4-2,9-15)10-17-7-11-5-12(14)8-16-6-11/h5-6,8,17H,3-4,7,9-10H2,1-2H3
InChIKeyHXBHFIRWRKKAJN-UHFFFAOYSA-N
XLogP3.98
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-3-pyridinyl)methyl]-N,2-diethylbutan-1-amine
CID 113455824
1-[(5-bromo-3-pyridinyl)methylamino]-2-methylpropan-2-ol
CID 104796974
N-[(5-bromo-3-pyridinyl)methyl]-5-chloro-2,2-dimethylpentan-1-amine
CID 106140672
2-[(5-bromo-3-pyridinyl)methyl]-2-ethyl-N-methylbutan-1-amine
CID 104810652
N-[(5-bromo-3-pyridinyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 104811203
N-[(5-bromo-3-pyridinyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104857055
1-[(5-bromo-3-pyridinyl)methylamino]-2,4-dimethylpentan-2-ol
CID 104797006
N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 114164302
2-[(5-bromo-3-pyridinyl)methyl]-2-ethylbutan-1-ol
CID 104813142
1-N-[(5-bromo-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 104796853
N-[(5-bromo-3-pyridinyl)methyl]-1-pyridin-4-ylmethanamine
CID 115745327
N-[(5-bromo-3-pyridinyl)methyl]-2-(2-chloroethoxy)ethanamine
CID 104811165

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine (CID 106252231) is N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine is CCC(CC)(CCl)CNCc1cncc(Br)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The InChIKey is HXBHFIRWRKKAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-3-13(4-2,9-15)10-17-7-11-5-12(14)8-16-6-11/h5-6,8,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine has a molecular weight of 319.67 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine is sourced from PubChem (CID 106252231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).