1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol

C15H21NO2 — CID 137444567

IUPAC1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol
SMILESC=C1CC(O)(COc2cccc(CCCN)c2)C1
InChIInChI=1S/C15H21NO2/c1-12-9-15(17,10-12)11-18-14-6-2-4-13(8-14)5-3-7-16/h2,4,6,8,17H,1,3,5,7,9-11,16H2
InChIKeyXMODLRHYRKMIPB-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.04
Rot. Bonds6

About 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol

1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol (PubChem CID 137444567) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol.

Molecular Properties

Compound Name1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol
PubChem CID137444567
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol
SMILESC=C1CC(O)(COc2cccc(CCCN)c2)C1
InChIInChI=1S/C15H21NO2/c1-12-9-15(17,10-12)11-18-14-6-2-4-13(8-14)5-3-7-16/h2,4,6,8,17H,1,3,5,7,9-11,16H2
InChIKeyXMODLRHYRKMIPB-UHFFFAOYSA-N
XLogP2.04
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(1-methylcyclohexyl)methoxy]phenyl]propan-1-amine
CID 71018372
1-[(3-butylphenoxy)methyl]cycloheptan-1-ol
CID 69097308
1-[[3-[3-(methylamino)propyl]phenoxy]methyl]cyclooctan-1-ol
CID 153216457
3-[3-[(4-bromophenyl)methoxy]phenyl]propan-1-amine
CID 170867815
3-(3-cyclobutyloxyphenyl)propan-1-amine
CID 117294096
1-[[3-(3-amino-2-methylpropyl)phenoxy]methyl]cyclopentan-1-ol
CID 130373175
3-[3-(2-methyl-2-propylpentoxy)phenyl]propan-1-amine
CID 143785905
3-[3-(1-methylcyclohexyl)peroxyphenyl]propan-1-amine
CID 130373010
1-[[3-(3-amino-1-hydroxypropyl)phenoxy]methyl]cyclobutan-1-ol
CID 130373177
4-[(3-ethylphenoxy)methyl]piperidin-4-ol
CID 81043219
3-[3-(3-aminopropyl)phenyl]propan-1-ol
CID 42610454
2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane
CID 101313301

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol?
The IUPAC name of 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol (CID 137444567) is 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol.
What is the SMILES notation for 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol?
The canonical SMILES for 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol is C=C1CC(O)(COc2cccc(CCCN)c2)C1.
What is the InChIKey of 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol?
The InChIKey is XMODLRHYRKMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-9-15(17,10-12)11-18-14-6-2-4-13(8-14)5-3-7-16/h2,4,6,8,17H,1,3,5,7,9-11,16H2.
What are the key properties of 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol?
1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol has a molecular weight of 247.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminopropyl)phenoxy]methyl]-3-methylidenecyclobutan-1-ol is sourced from PubChem (CID 137444567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).