3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine

C12H20BrN3 — CID 104796826

IUPAC3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)NCc1cncc(Br)c1
InChIInChI=1S/C12H20BrN3/c1-10(4-5-16(2)3)15-8-11-6-12(13)9-14-7-11/h6-7,9-10,15H,4-5,8H2,1-3H3
InChIKeyYPILCDDLMWIWLA-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.27
Rot. Bonds6

About 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine

3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 104796826) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID104796826
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)NCc1cncc(Br)c1
InChIInChI=1S/C12H20BrN3/c1-10(4-5-16(2)3)15-8-11-6-12(13)9-14-7-11/h6-7,9-10,15H,4-5,8H2,1-3H3
InChIKeyYPILCDDLMWIWLA-UHFFFAOYSA-N
XLogP2.27
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-5-methylhexan-2-amine
CID 104796938
2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine
CID 113407504
N-[(5-bromo-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 115778146
N-[(5-bromo-3-pyridinyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 104796828
N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353932
1-N-[(5-bromo-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 104796853
3-N-[(4-bromo-3-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 103581647
5-(5-bromo-3-pyridinyl)-N-ethylpentan-2-amine
CID 104811963
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 115580893
N-[(5-bromo-3-pyridinyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 113454136
3-N-[(4-ethylphenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963961
(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580020

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine (CID 104796826) is 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine is CC(CCN(C)C)NCc1cncc(Br)c1.
What is the InChIKey of 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is YPILCDDLMWIWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-10(4-5-16(2)3)15-8-11-6-12(13)9-14-7-11/h6-7,9-10,15H,4-5,8H2,1-3H3.
What are the key properties of 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine?
3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 286.22 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 104796826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).