1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine

C17H27FN2O — CID 64740895

IUPAC1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NC2CCC(C)C(C)C2)c(N)cc1F
InChIInChI=1S/C17H27FN2O/c1-4-7-21-17-10-16(15(19)9-14(17)18)20-13-6-5-11(2)12(3)8-13/h9-13,20H,4-8,19H2,1-3H3
InChIKeyBVNKTFIJOLQQHP-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.43
Rot. Bonds5

About 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine

1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine (PubChem CID 64740895) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
PubChem CID64740895
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NC2CCC(C)C(C)C2)c(N)cc1F
InChIInChI=1S/C17H27FN2O/c1-4-7-21-17-10-16(15(19)9-14(17)18)20-13-6-5-11(2)12(3)8-13/h9-13,20H,4-8,19H2,1-3H3
InChIKeyBVNKTFIJOLQQHP-UHFFFAOYSA-N
XLogP4.43
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.43
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 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine (CID 64740895) is 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine is CCCOc1cc(NC2CCC(C)C(C)C2)c(N)cc1F.
What is the InChIKey of 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
The InChIKey is BVNKTFIJOLQQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-4-7-21-17-10-16(15(19)9-14(17)18)20-13-6-5-11(2)12(3)8-13/h9-13,20H,4-8,19H2,1-3H3.
What are the key properties of 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine?
1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine has a molecular weight of 294.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dimethylcyclohexyl)-4-fluoro-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 64740895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).