1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol

C16H25NO3 — CID 60896943

IUPAC1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol
SMILESCOc1cc(NCC2(O)CCCCCC2)cc(OC)c1
InChIInChI=1S/C16H25NO3/c1-19-14-9-13(10-15(11-14)20-2)17-12-16(18)7-5-3-4-6-8-16/h9-11,17-18H,3-8,12H2,1-2H3
InChIKeyTYDLXJXGWUVQGR-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.20
Rot. Bonds5

About 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol

1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol (PubChem CID 60896943) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol
PubChem CID60896943
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol
SMILESCOc1cc(NCC2(O)CCCCCC2)cc(OC)c1
InChIInChI=1S/C16H25NO3/c1-19-14-9-13(10-15(11-14)20-2)17-12-16(18)7-5-3-4-6-8-16/h9-11,17-18H,3-8,12H2,1-2H3
InChIKeyTYDLXJXGWUVQGR-UHFFFAOYSA-N
XLogP3.20
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
CID 114269724
1-[(3,4-dimethoxyanilino)methyl]cyclopentan-1-ol
CID 65211407
1-[(3,5-difluoroanilino)methyl]cyclohexan-1-ol
CID 60900892
1-[(2,5-dimethoxyanilino)methyl]cyclopentan-1-ol
CID 65210681
[1-[(3-bromo-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 82857380
methyl 4-[(1-hydroxycycloheptyl)methylamino]pyridine-2-carboxylate
CID 66287095
1-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]cyclopentan-1-ol
CID 115355172
1-[(3-methylanilino)methyl]cyclopentan-1-ol
CID 65210676
N-[(1-hydroxycyclobutyl)methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115753994
N-[3-[(1-hydroxycyclohexyl)methylamino]phenyl]acetamide
CID 60898504
1-[(4-methylsulfanylanilino)methyl]cyclohexan-1-ol
CID 60899212
1-[(3-methoxyphenoxy)methyl]cyclohexan-1-ol
CID 65213494

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol (CID 60896943) is 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol is COc1cc(NCC2(O)CCCCCC2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol?
The InChIKey is TYDLXJXGWUVQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-19-14-9-13(10-15(11-14)20-2)17-12-16(18)7-5-3-4-6-8-16/h9-11,17-18H,3-8,12H2,1-2H3.
What are the key properties of 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol?
1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol has a molecular weight of 279.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyanilino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 60896943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).