N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine

C12H20BrN3 — CID 104798124

IUPACN'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine
SMILESCCCCN(CCN)Cc1ccc(Br)cn1
InChIInChI=1S/C12H20BrN3/c1-2-3-7-16(8-6-14)10-12-5-4-11(13)9-15-12/h4-5,9H,2-3,6-8,10,14H2,1H3
InChIKeyJTHJQJHMVKONLX-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.40
Rot. Bonds7

About N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine

N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine (PubChem CID 104798124) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine
PubChem CID104798124
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC NameN'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine
SMILESCCCCN(CCN)Cc1ccc(Br)cn1
InChIInChI=1S/C12H20BrN3/c1-2-3-7-16(8-6-14)10-12-5-4-11(13)9-15-12/h4-5,9H,2-3,6-8,10,14H2,1H3
InChIKeyJTHJQJHMVKONLX-UHFFFAOYSA-N
XLogP2.40
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Betahistine
CID 2366
2-Pyridineethanamine
CID 75919
2-Pyridinemethanamine
CID 19509
3-Bromopyridine
CID 12286
Betahistine Hydrochloride
CID 68643
4-Amino-3-bromopyridine
CID 26095
N,N-dimethylpyridine-2-ethylamine
CID 80554
Pyridine, 2-(2-(methylamino)ethyl)-, hydrochloride
CID 203875
4-Amino-2-bromopyridine
CID 346455
6-Bromopyridin-3-amine
CID 642811
3-Amino-2-bromopyridine
CID 642816
3-Amino-5-bromopyridine
CID 817681

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine?
The IUPAC name of N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine (CID 104798124) is N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine.
What is the SMILES notation for N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine?
The canonical SMILES for N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine is CCCCN(CCN)Cc1ccc(Br)cn1.
What is the InChIKey of N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine?
The InChIKey is JTHJQJHMVKONLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-2-3-7-16(8-6-14)10-12-5-4-11(13)9-15-12/h4-5,9H,2-3,6-8,10,14H2,1H3.
What are the key properties of N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine?
N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine has a molecular weight of 286.22 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine is sourced from PubChem (CID 104798124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).