2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol

C14H23NO2 — CID 17210721

IUPAC2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol
SMILESCC(C)CCNCc1ccc(OCCO)cc1
InChIInChI=1S/C14H23NO2/c1-12(2)7-8-15-11-13-3-5-14(6-4-13)17-10-9-16/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyVGWQPLWTEKVGOI-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.19
Rot. Bonds8

About 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol

2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol (PubChem CID 17210721) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol
PubChem CID17210721
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol
SMILESCC(C)CCNCc1ccc(OCCO)cc1
InChIInChI=1S/C14H23NO2/c1-12(2)7-8-15-11-13-3-5-14(6-4-13)17-10-9-16/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyVGWQPLWTEKVGOI-UHFFFAOYSA-N
XLogP2.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
2-methyl-5-[[4-(3-methylbutoxy)phenyl]methylamino]pentan-1-ol
CID 103859561
N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
CID 60888382
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
2-methoxy-N-[[4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 63063741
N,N-dimethyl-3-[[4-(3-methylbutoxy)phenyl]methylamino]propanamide
CID 60926493
N-[(4-ethoxyphenyl)methyl]-4-methylpentan-1-amine
CID 60744254
2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
CID 103992724
N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 29270866
2-[1-[[[4-(3-methylbutoxy)phenyl]methylamino]methyl]cyclopropyl]ethanol
CID 114750364
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]methyl]ethanamine
CID 63450563
N-[2-[4-(2-methoxyethyl)phenoxy]ethyl]-3-methylbutan-1-amine
CID 55093446

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol (CID 17210721) is 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol is CC(C)CCNCc1ccc(OCCO)cc1.
What is the InChIKey of 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol?
The InChIKey is VGWQPLWTEKVGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-12(2)7-8-15-11-13-3-5-14(6-4-13)17-10-9-16/h3-6,12,15-16H,7-11H2,1-2H3.
What are the key properties of 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol?
2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol has a molecular weight of 237.34 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol is sourced from PubChem (CID 17210721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).