N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine

C15H18BrN3O — CID 114937262

IUPACN-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)Nc2cc(C)ccc2Br)cn1
InChIInChI=1S/C15H18BrN3O/c1-10-3-5-12(16)13(7-10)19-14(8-17)11-4-6-15(20-2)18-9-11/h3-7,9,14,19H,8,17H2,1-2H3
InChIKeySJCQMCKEGMQIFE-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.27
Rot. Bonds5

About N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine

N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine (PubChem CID 114937262) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine
PubChem CID114937262
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine
SMILESCOc1ccc(C(CN)Nc2cc(C)ccc2Br)cn1
InChIInChI=1S/C15H18BrN3O/c1-10-3-5-12(16)13(7-10)19-14(8-17)11-4-6-15(20-2)18-9-11/h3-7,9,14,19H,8,17H2,1-2H3
InChIKeySJCQMCKEGMQIFE-UHFFFAOYSA-N
XLogP3.27
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine (CID 114937262) is N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine is COc1ccc(C(CN)Nc2cc(C)ccc2Br)cn1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine?
The InChIKey is SJCQMCKEGMQIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10-3-5-12(16)13(7-10)19-14(8-17)11-4-6-15(20-2)18-9-11/h3-7,9,14,19H,8,17H2,1-2H3.
What are the key properties of N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine?
N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine has a molecular weight of 336.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-1-(6-methoxy-3-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 114937262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).