[4-(4-methoxyanilino)oxepan-4-yl]methanol

C14H21NO3 — CID 65080606

IUPAC[4-(4-methoxyanilino)oxepan-4-yl]methanol
SMILESCOc1ccc(NC2(CO)CCCOCC2)cc1
InChIInChI=1S/C14H21NO3/c1-17-13-5-3-12(4-6-13)15-14(11-16)7-2-9-18-10-8-14/h3-6,15-16H,2,7-11H2,1H3
InChIKeyWHRSYVFAQQWISY-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.04
Rot. Bonds4

About [4-(4-methoxyanilino)oxepan-4-yl]methanol

[4-(4-methoxyanilino)oxepan-4-yl]methanol (PubChem CID 65080606) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [4-(4-methoxyanilino)oxepan-4-yl]methanol.

Molecular Properties

Compound Name[4-(4-methoxyanilino)oxepan-4-yl]methanol
PubChem CID65080606
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[4-(4-methoxyanilino)oxepan-4-yl]methanol
SMILESCOc1ccc(NC2(CO)CCCOCC2)cc1
InChIInChI=1S/C14H21NO3/c1-17-13-5-3-12(4-6-13)15-14(11-16)7-2-9-18-10-8-14/h3-6,15-16H,2,7-11H2,1H3
InChIKeyWHRSYVFAQQWISY-UHFFFAOYSA-N
XLogP2.04
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.04
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

[4-(4-aminoanilino)oxan-4-yl]methanol
CID 106296805
[3-cyclopropyl-1-(4-methoxyanilino)cyclohexyl]methanol
CID 64624867
1-[4-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
CID 114170427
[4-(4-methylsulfonylanilino)oxan-4-yl]methanol
CID 106299965
N-[4-(hydroxymethyl)oxan-4-yl]-2-(4-methoxyphenoxy)acetamide
CID 104630643
1-(aminomethyl)-N-(4-methoxyphenyl)cyclooctan-1-amine
CID 65383457
4-(4-methoxyanilino)oxane-4-carboxamide
CID 54889147
[1-(4-methylanilino)cycloheptyl]methanol
CID 61044779
4-(4-methoxyphenyl)oxepan-4-ol
CID 65079083
4-(aminomethyl)-N-(4-chlorophenyl)oxepan-4-amine
CID 65383827
1-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65385792
[1-(3-amino-5-methoxyanilino)cyclohexyl]methanol
CID 80739666

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyanilino)oxepan-4-yl]methanol?
The IUPAC name of [4-(4-methoxyanilino)oxepan-4-yl]methanol (CID 65080606) is [4-(4-methoxyanilino)oxepan-4-yl]methanol.
What is the SMILES notation for [4-(4-methoxyanilino)oxepan-4-yl]methanol?
The canonical SMILES for [4-(4-methoxyanilino)oxepan-4-yl]methanol is COc1ccc(NC2(CO)CCCOCC2)cc1.
What is the InChIKey of [4-(4-methoxyanilino)oxepan-4-yl]methanol?
The InChIKey is WHRSYVFAQQWISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-17-13-5-3-12(4-6-13)15-14(11-16)7-2-9-18-10-8-14/h3-6,15-16H,2,7-11H2,1H3.
What are the key properties of [4-(4-methoxyanilino)oxepan-4-yl]methanol?
[4-(4-methoxyanilino)oxepan-4-yl]methanol has a molecular weight of 251.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyanilino)oxepan-4-yl]methanol is sourced from PubChem (CID 65080606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).