2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine

C13H22BrN3 — CID 113407504

IUPAC2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine
SMILESCC(CNC(C)(C)C)NCc1cncc(Br)c1
InChIInChI=1S/C13H22BrN3/c1-10(6-17-13(2,3)4)16-8-11-5-12(14)9-15-7-11/h5,7,9-10,16-17H,6,8H2,1-4H3
InChIKeyHSKPIGPFUDLRTI-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.71
Rot. Bonds5

About 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine

2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine (PubChem CID 113407504) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine
PubChem CID113407504
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine
SMILESCC(CNC(C)(C)C)NCc1cncc(Br)c1
InChIInChI=1S/C13H22BrN3/c1-10(6-17-13(2,3)4)16-8-11-5-12(14)9-15-7-11/h5,7,9-10,16-17H,6,8H2,1-4H3
InChIKeyHSKPIGPFUDLRTI-UHFFFAOYSA-N
XLogP2.71
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-5-methylhexan-2-amine
CID 104796938
3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 104796826
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 115580893
(1R)-1-(3-bromophenyl)-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104797063
N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353932
N-[(5-bromo-3-pyridinyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 113454136
N-[(5-bromo-3-pyridinyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 104796828
N-[(5-bromo-3-pyridinyl)methyl]-3-chloro-2-methylpropan-1-amine
CID 104811203
1-N-[(5-bromo-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 104796853
(1R)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580046
(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580020
1-[(5-bromo-3-pyridinyl)methylamino]-2,4-dimethylpentan-2-ol
CID 104797006

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine?
The IUPAC name of 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine (CID 113407504) is 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine is CC(CNC(C)(C)C)NCc1cncc(Br)c1.
What is the InChIKey of 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine?
The InChIKey is HSKPIGPFUDLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-10(6-17-13(2,3)4)16-8-11-5-12(14)9-15-7-11/h5,7,9-10,16-17H,6,8H2,1-4H3.
What are the key properties of 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine?
2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine has a molecular weight of 300.24 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine is sourced from PubChem (CID 113407504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).