4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one

C17H26N2O — CID 123978395

IUPAC4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one
SMILESCC(=O)CCC1CCCC(N(C)c2ccc(N)cc2)C1
InChIInChI=1S/C17H26N2O/c1-13(20)6-7-14-4-3-5-17(12-14)19(2)16-10-8-15(18)9-11-16/h8-11,14,17H,3-7,12,18H2,1-2H3
InChIKeyQXTOWWUPXHKTTG-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.63
Rot. Bonds5

About 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one

4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one (PubChem CID 123978395) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one
PubChem CID123978395
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one
SMILESCC(=O)CCC1CCCC(N(C)c2ccc(N)cc2)C1
InChIInChI=1S/C17H26N2O/c1-13(20)6-7-14-4-3-5-17(12-14)19(2)16-10-8-15(18)9-11-16/h8-11,14,17H,3-7,12,18H2,1-2H3
InChIKeyQXTOWWUPXHKTTG-UHFFFAOYSA-N
XLogP3.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one?
The IUPAC name of 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one (CID 123978395) is 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one.
What is the SMILES notation for 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one?
The canonical SMILES for 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one is CC(=O)CCC1CCCC(N(C)c2ccc(N)cc2)C1.
What is the InChIKey of 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one?
The InChIKey is QXTOWWUPXHKTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(20)6-7-14-4-3-5-17(12-14)19(2)16-10-8-15(18)9-11-16/h8-11,14,17H,3-7,12,18H2,1-2H3.
What are the key properties of 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one?
4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one has a molecular weight of 274.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-N-methylanilino)cyclohexyl]butan-2-one is sourced from PubChem (CID 123978395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).