2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol

C17H27NO2 — CID 64737060

IUPAC2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol
SMILESCOc1ccc(N(C)CC2C(C)CC(C)CC2O)cc1
InChIInChI=1S/C17H27NO2/c1-12-9-13(2)16(17(19)10-12)11-18(3)14-5-7-15(20-4)8-6-14/h5-8,12-13,16-17,19H,9-11H2,1-4H3
InChIKeyJLQAKLYTXZOKNV-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.17
Rot. Bonds4

About 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol

2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol (PubChem CID 64737060) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol
PubChem CID64737060
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol
SMILESCOc1ccc(N(C)CC2C(C)CC(C)CC2O)cc1
InChIInChI=1S/C17H27NO2/c1-12-9-13(2)16(17(19)10-12)11-18(3)14-5-7-15(20-4)8-6-14/h5-8,12-13,16-17,19H,9-11H2,1-4H3
InChIKeyJLQAKLYTXZOKNV-UHFFFAOYSA-N
XLogP3.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol?
The IUPAC name of 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol (CID 64737060) is 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol.
What is the SMILES notation for 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol?
The canonical SMILES for 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol is COc1ccc(N(C)CC2C(C)CC(C)CC2O)cc1.
What is the InChIKey of 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol?
The InChIKey is JLQAKLYTXZOKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12-9-13(2)16(17(19)10-12)11-18(3)14-5-7-15(20-4)8-6-14/h5-8,12-13,16-17,19H,9-11H2,1-4H3.
What are the key properties of 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol?
2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol has a molecular weight of 277.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-N-methylanilino)methyl]-3,5-dimethylcyclohexan-1-ol is sourced from PubChem (CID 64737060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).