4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine

C13H20BrN3 — CID 65343642

IUPAC4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine
SMILESCCN1CCCC(Nc2cc(Br)ccc2N)C1
InChIInChI=1S/C13H20BrN3/c1-2-17-7-3-4-11(9-17)16-13-8-10(14)5-6-12(13)15/h5-6,8,11,16H,2-4,7,9,15H2,1H3
InChIKeyKUGHDZPKLAYSLF-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.93
Rot. Bonds3

About 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine

4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine (PubChem CID 65343642) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine
PubChem CID65343642
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine
SMILESCCN1CCCC(Nc2cc(Br)ccc2N)C1
InChIInChI=1S/C13H20BrN3/c1-2-17-7-3-4-11(9-17)16-13-8-10(14)5-6-12(13)15/h5-6,8,11,16H,2-4,7,9,15H2,1H3
InChIKeyKUGHDZPKLAYSLF-UHFFFAOYSA-N
XLogP2.93
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(1-ethylpiperidin-3-yl)amino]benzonitrile
CID 104711681
4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
CID 65343279
N-(5-bromo-2-fluorophenyl)-1-ethylazepan-4-amine
CID 65074592
4-bromo-2-N-(3-ethylcyclohexyl)benzene-1,2-diamine
CID 65342365
1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine
CID 61476242
4-bromo-2-N-(4-ethylcyclohexyl)benzene-1,2-diamine
CID 65343384
N-(5-bromo-2-methoxyphenyl)-1-ethylazepan-4-amine
CID 65073536
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
3,5-dibromo-N-(1-ethylpiperidin-3-yl)pyridin-2-amine
CID 113413667
5-bromo-N-(1-ethylpiperidin-3-yl)-2-iodobenzamide
CID 113240326
2-N-(1-ethylpiperidin-3-yl)-6-methoxypyridine-2,3-diamine
CID 113286474
5-bromo-N-(1-ethylpiperidin-3-yl)-2-methylbenzenesulfonamide
CID 61170995

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine (CID 65343642) is 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine is CCN1CCCC(Nc2cc(Br)ccc2N)C1.
What is the InChIKey of 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine?
The InChIKey is KUGHDZPKLAYSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-2-17-7-3-4-11(9-17)16-13-8-10(14)5-6-12(13)15/h5-6,8,11,16H,2-4,7,9,15H2,1H3.
What are the key properties of 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine?
4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine has a molecular weight of 298.23 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(1-ethylpiperidin-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 65343642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).