N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine

C14H16BrN3 — CID 79718048

IUPACN-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine
SMILESCc1cc(Br)cnc1NC(CN)c1ccccc1
InChIInChI=1S/C14H16BrN3/c1-10-7-12(15)9-17-14(10)18-13(8-16)11-5-3-2-4-6-11/h2-7,9,13H,8,16H2,1H3,(H,17,18)
InChIKeyGKQOIVXWVFKDNF-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.26
Rot. Bonds4

About N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine

N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine (PubChem CID 79718048) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine
PubChem CID79718048
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC NameN-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine
SMILESCc1cc(Br)cnc1NC(CN)c1ccccc1
InChIInChI=1S/C14H16BrN3/c1-10-7-12(15)9-17-14(10)18-13(8-16)11-5-3-2-4-6-11/h2-7,9,13H,8,16H2,1H3,(H,17,18)
InChIKeyGKQOIVXWVFKDNF-UHFFFAOYSA-N
XLogP3.26
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine?
The IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine (CID 79718048) is N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine is Cc1cc(Br)cnc1NC(CN)c1ccccc1.
What is the InChIKey of N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine?
The InChIKey is GKQOIVXWVFKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-10-7-12(15)9-17-14(10)18-13(8-16)11-5-3-2-4-6-11/h2-7,9,13H,8,16H2,1H3,(H,17,18).
What are the key properties of N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine?
N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine has a molecular weight of 306.21 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methyl-2-pyridinyl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 79718048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).