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

C13H14BrN3 — CID 65343240

IUPAC4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCc1ccccn1
InChIInChI=1S/C13H14BrN3/c14-10-4-5-12(15)13(9-10)17-8-6-11-3-1-2-7-16-11/h1-5,7,9,17H,6,8,15H2
InChIKeyMHVKYDSJSPBYTH-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.08
Rot. Bonds4

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

4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine (PubChem CID 65343240) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
PubChem CID65343240
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
SMILESNc1ccc(Br)cc1NCCc1ccccn1
InChIInChI=1S/C13H14BrN3/c14-10-4-5-12(15)13(9-10)17-8-6-11-3-1-2-7-16-11/h1-5,7,9,17H,6,8,15H2
InChIKeyMHVKYDSJSPBYTH-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-chloro-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 115468470
2,4-dibromo-N-(2-pyridin-2-ylethyl)aniline
CID 54952691
4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110681
4-amino-3-(2-pyridin-2-ylethylamino)benzamide
CID 55190342
4-amino-3-(2-pyridin-2-ylethylamino)benzoic acid
CID 82785039
4-bromo-N-(2-pyridin-2-ylethyl)-2-(trifluoromethyl)aniline
CID 60864182
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 65343734
4-chloro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 28902081
4-amino-N-ethyl-3-(2-pyridin-2-ylethylamino)benzamide
CID 63361031
4-N-(2-pyridin-2-ylethyl)pyridine-3,4-diamine
CID 28902053
1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate
CID 139182393
2-amino-5-(2-pyridin-2-ylethylamino)benzoic acid
CID 60989382

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine (CID 65343240) is 4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine is Nc1ccc(Br)cc1NCCc1ccccn1.
What is the InChIKey of 4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine?
The InChIKey is MHVKYDSJSPBYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-10-4-5-12(15)13(9-10)17-8-6-11-3-1-2-7-16-11/h1-5,7,9,17H,6,8,15H2.
What are the key properties of 4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine?
4-bromo-2-N-(2-pyridin-2-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-2-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 65343240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).