2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine

C13H19ClN2O — CID 50879419

IUPAC2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine
SMILESCOc1cc(N)cc(Cl)c1NC1CCCCC1
InChIInChI=1S/C13H19ClN2O/c1-17-12-8-9(15)7-11(14)13(12)16-10-5-3-2-4-6-10/h7-8,10,16H,2-6,15H2,1H3
InChIKeyKYTZYBIGMIDQCG-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.68
Rot. Bonds3

About 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine

2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine (PubChem CID 50879419) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine
PubChem CID50879419
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine
SMILESCOc1cc(N)cc(Cl)c1NC1CCCCC1
InChIInChI=1S/C13H19ClN2O/c1-17-12-8-9(15)7-11(14)13(12)16-10-5-3-2-4-6-10/h7-8,10,16H,2-6,15H2,1H3
InChIKeyKYTZYBIGMIDQCG-UHFFFAOYSA-N
XLogP3.68
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.68
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 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine (CID 50879419) is 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine is COc1cc(N)cc(Cl)c1NC1CCCCC1.
What is the InChIKey of 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine?
The InChIKey is KYTZYBIGMIDQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-17-12-8-9(15)7-11(14)13(12)16-10-5-3-2-4-6-10/h7-8,10,16H,2-6,15H2,1H3.
What are the key properties of 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine?
2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine has a molecular weight of 254.76 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-cyclohexyl-6-methoxybenzene-1,4-diamine is sourced from PubChem (CID 50879419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).