4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine

C13H14BrN3 — CID 65343734

IUPAC4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCc1ccncc1
InChIInChI=1S/C13H14BrN3/c14-11-1-2-12(15)13(9-11)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8,15H2
InChIKeyYKUWIZXGYZROLH-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.08
Rot. Bonds4

About 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine

4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine (PubChem CID 65343734) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
PubChem CID65343734
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCc1ccncc1
InChIInChI=1S/C13H14BrN3/c14-11-1-2-12(15)13(9-11)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8,15H2
InChIKeyYKUWIZXGYZROLH-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.08
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-(2-pyridin-4-ylethylamino)benzenesulfonamide
CID 82907842
4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 65343541
4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 65343240
2-methyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-diamine
CID 23104838
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
6-bromo-4-N-(2-pyridin-4-ylethyl)quinoline-3,4-diamine
CID 60915273
4-amino-N-ethyl-3-(2-pyridin-4-ylethylamino)benzamide
CID 63360526
4-bromo-2-N-pyridin-4-ylbenzene-1,2-diamine
CID 90093407
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
2-bromo-5-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 82757124
2-bromo-4-fluoro-N-(2-pyridin-4-ylethyl)aniline
CID 60864895

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine (CID 65343734) is 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine is Nc1ccc(Br)cc1NCCc1ccncc1.
What is the InChIKey of 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
The InChIKey is YKUWIZXGYZROLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-11-1-2-12(15)13(9-11)17-8-5-10-3-6-16-7-4-10/h1-4,6-7,9,17H,5,8,15H2.
What are the key properties of 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine?
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine has a molecular weight of 292.18 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 65343734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).