N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine

C12H20BrN3 — CID 104798126

IUPACN'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCN)Cc1cncc(Br)c1
InChIInChI=1S/C12H20BrN3/c1-10(2)8-16(4-3-14)9-11-5-12(13)7-15-6-11/h5-7,10H,3-4,8-9,14H2,1-2H3
InChIKeyJDBJVJMALIWSFM-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.26
Rot. Bonds6

About N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine

N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 104798126) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID104798126
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC NameN'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCN)Cc1cncc(Br)c1
InChIInChI=1S/C12H20BrN3/c1-10(2)8-16(4-3-14)9-11-5-12(13)7-15-6-11/h5-7,10H,3-4,8-9,14H2,1-2H3
InChIKeyJDBJVJMALIWSFM-UHFFFAOYSA-N
XLogP2.26
TPSA42.15 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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide
CID 104797288
N-[(5-bromo-3-pyridinyl)methyl]-N,2-dimethylpropan-1-amine
CID 115596591
N-(2-bromoethyl)-N-[(5-bromo-3-pyridinyl)methyl]-2,2-difluoroethanamine
CID 107487738
2-[(5-bromo-3-pyridinyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 113454292
N-benzyl-2-bromo-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104811260
3-[(5-bromo-3-pyridinyl)methyl-ethylamino]propanenitrile
CID 115673209
2-[(5-bromo-3-pyridinyl)methyl-butylamino]ethanol
CID 115586341
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
N-[(5-bromo-3-pyridinyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651487
N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine
CID 146229382
N'-[(3-bromophenyl)methyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 55009385
3-[(5-fluoro-3-pyridinyl)methyl-(2-methylpropyl)amino]propanimidamide
CID 114084421

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine (CID 104798126) is N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine is CC(C)CN(CCN)Cc1cncc(Br)c1.
What is the InChIKey of N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is JDBJVJMALIWSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-10(2)8-16(4-3-14)9-11-5-12(13)7-15-6-11/h5-7,10H,3-4,8-9,14H2,1-2H3.
What are the key properties of N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 286.22 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 104798126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).