3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine

C11H17BrN2O — CID 143079030

IUPAC3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine
SMILESCCCCNc1c(OC)ccc(Br)c1N
InChIInChI=1S/C11H17BrN2O/c1-3-4-7-14-11-9(15-2)6-5-8(12)10(11)13/h5-6,14H,3-4,7,13H2,1-2H3
InChIKeyDKSIPZRIOKIVSE-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.25
Rot. Bonds5

About 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine

3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine (PubChem CID 143079030) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine
PubChem CID143079030
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine
SMILESCCCCNc1c(OC)ccc(Br)c1N
InChIInChI=1S/C11H17BrN2O/c1-3-4-7-14-11-9(15-2)6-5-8(12)10(11)13/h5-6,14H,3-4,7,13H2,1-2H3
InChIKeyDKSIPZRIOKIVSE-UHFFFAOYSA-N
XLogP3.25
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine?
The IUPAC name of 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine (CID 143079030) is 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine.
What is the SMILES notation for 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine?
The canonical SMILES for 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine is CCCCNc1c(OC)ccc(Br)c1N.
What is the InChIKey of 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine?
The InChIKey is DKSIPZRIOKIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-3-4-7-14-11-9(15-2)6-5-8(12)10(11)13/h5-6,14H,3-4,7,13H2,1-2H3.
What are the key properties of 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine?
3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine has a molecular weight of 273.17 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-N-butyl-6-methoxybenzene-1,2-diamine is sourced from PubChem (CID 143079030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).