1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol

C14H21NO3 — CID 65211407

IUPAC1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol
SMILESCOc1ccc(NCC2(O)CCCC2)cc1OC
InChIInChI=1S/C14H21NO3/c1-17-12-6-5-11(9-13(12)18-2)15-10-14(16)7-3-4-8-14/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyPLANJDJQTMYQPR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.42
Rot. Bonds5

About 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol

1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol (PubChem CID 65211407) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol
PubChem CID65211407
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol
SMILESCOc1ccc(NCC2(O)CCCC2)cc1OC
InChIInChI=1S/C14H21NO3/c1-17-12-6-5-11(9-13(12)18-2)15-10-14(16)7-3-4-8-14/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyPLANJDJQTMYQPR-UHFFFAOYSA-N
XLogP2.42
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.42
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-[(2,5-dimethoxyanilino)methyl]cyclopentan-1-ol
CID 65210681
1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol
CID 60896943
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
1-[(3-methylanilino)methyl]cyclopentan-1-ol
CID 65210676
1-[(3-amino-4-methylanilino)methyl]cyclopentan-1-ol
CID 65103274
1-[(2-methoxyanilino)methyl]cyclobutan-1-ol
CID 131701666
1-[(5-chloro-2,4-dimethoxyanilino)methyl]cyclopentan-1-ol
CID 65210732
1-[(3-methylsulfanylanilino)methyl]cyclopentan-1-ol
CID 65210779
[1-[(4-chloro-3-methoxyanilino)methyl]cyclohexyl]methanol
CID 107620978
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111200832
methyl 4-[(1-hydroxycycloheptyl)methylamino]pyridine-2-carboxylate
CID 66287095
1-[(4-methylsulfanylanilino)methyl]cyclohexan-1-ol
CID 60899212

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol (CID 65211407) is 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol is COc1ccc(NCC2(O)CCCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol?
The InChIKey is PLANJDJQTMYQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-17-12-6-5-11(9-13(12)18-2)15-10-14(16)7-3-4-8-14/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol?
1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 65211407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).