4-bromobenzene-1,2-diamine;methoxycyclohexane

C13H21BrN2O — CID 142331232

IUPAC4-bromobenzene-1,2-diamine;methoxycyclohexane
SMILESCOC1CCCCC1.Nc1ccc(Br)cc1N
InChIInChI=1S/C7H14O.C6H7BrN2/c1-8-7-5-3-2-4-6-7;7-4-1-2-5(8)6(9)3-4/h7H,2-6H2,1H3;1-3H,8-9H2
InChIKeyANUNGBLILCOQBC-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.58
Rot. Bonds1

About 4-bromobenzene-1,2-diamine;methoxycyclohexane

4-bromobenzene-1,2-diamine;methoxycyclohexane (PubChem CID 142331232) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;methoxycyclohexane.

Molecular Properties

Compound Name4-bromobenzene-1,2-diamine;methoxycyclohexane
PubChem CID142331232
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-bromobenzene-1,2-diamine;methoxycyclohexane
SMILESCOC1CCCCC1.Nc1ccc(Br)cc1N
InChIInChI=1S/C7H14O.C6H7BrN2/c1-8-7-5-3-2-4-6-7;7-4-1-2-5(8)6(9)3-4/h7H,2-6H2,1H3;1-3H,8-9H2
InChIKeyANUNGBLILCOQBC-UHFFFAOYSA-N
XLogP3.58
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;methoxycyclohexane?
The IUPAC name of 4-bromobenzene-1,2-diamine;methoxycyclohexane (CID 142331232) is 4-bromobenzene-1,2-diamine;methoxycyclohexane.
What is the SMILES notation for 4-bromobenzene-1,2-diamine;methoxycyclohexane?
The canonical SMILES for 4-bromobenzene-1,2-diamine;methoxycyclohexane is COC1CCCCC1.Nc1ccc(Br)cc1N.
What is the InChIKey of 4-bromobenzene-1,2-diamine;methoxycyclohexane?
The InChIKey is ANUNGBLILCOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C6H7BrN2/c1-8-7-5-3-2-4-6-7;7-4-1-2-5(8)6(9)3-4/h7H,2-6H2,1H3;1-3H,8-9H2.
What are the key properties of 4-bromobenzene-1,2-diamine;methoxycyclohexane?
4-bromobenzene-1,2-diamine;methoxycyclohexane has a molecular weight of 301.23 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzene-1,2-diamine;methoxycyclohexane is sourced from PubChem (CID 142331232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).