[1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol

C17H27NO3 — CID 81401104

IUPAC[1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol
SMILESCOc1cc(C)c(NCC2(CO)CCCCC2)cc1OC
InChIInChI=1S/C17H27NO3/c1-13-9-15(20-2)16(21-3)10-14(13)18-11-17(12-19)7-5-4-6-8-17/h9-10,18-19H,4-8,11-12H2,1-3H3
InChIKeyPTGYAJXKNDWMEN-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.37
Rot. Bonds6

About [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol

[1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol (PubChem CID 81401104) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol
PubChem CID81401104
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name[1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol
SMILESCOc1cc(C)c(NCC2(CO)CCCCC2)cc1OC
InChIInChI=1S/C17H27NO3/c1-13-9-15(20-2)16(21-3)10-14(13)18-11-17(12-19)7-5-4-6-8-17/h9-10,18-19H,4-8,11-12H2,1-3H3
InChIKeyPTGYAJXKNDWMEN-UHFFFAOYSA-N
XLogP3.37
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[(5-methoxy-2-methyl-4-pyridinyl)amino]methyl]cyclopentyl]methanol
CID 106660625
[3-[(2-methoxy-4,5-dimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248783
[1-[(4-amino-5-chloro-2-methylanilino)methyl]cyclopentyl]methanol
CID 115555162
[1-[(4-amino-2-methylanilino)methyl]cyclopentyl]methanol
CID 115358022
[3-[(2,4,5-trimethylanilino)methyl]oxetan-3-yl]methanol
CID 115248804
[1-[(5-fluoro-2-methoxyanilino)methyl]cyclobutyl]methanol
CID 115246686
[1-[(2-methyl-4-propan-2-yloxyanilino)methyl]cyclohexyl]methanol
CID 81399768
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-methoxy-4,5-dimethylaniline
CID 115245582
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-3-methylbenzamide
CID 81413360
[1-[(4-chloro-3-methoxyanilino)methyl]cyclohexyl]methanol
CID 107620978
[1-[(2-amino-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 103965437
[1-[(2-methoxy-3,5-dimethylanilino)methyl]cyclopropyl]methanol
CID 115243235

Frequently Asked Questions

What is the IUPAC name of [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol?
The IUPAC name of [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol (CID 81401104) is [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol.
What is the SMILES notation for [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol?
The canonical SMILES for [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol is COc1cc(C)c(NCC2(CO)CCCCC2)cc1OC.
What is the InChIKey of [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol?
The InChIKey is PTGYAJXKNDWMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13-9-15(20-2)16(21-3)10-14(13)18-11-17(12-19)7-5-4-6-8-17/h9-10,18-19H,4-8,11-12H2,1-3H3.
What are the key properties of [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol?
[1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol has a molecular weight of 293.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4,5-dimethoxy-2-methylanilino)methyl]cyclohexyl]methanol is sourced from PubChem (CID 81401104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).