4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol

C16H17NO3 — CID 43202737

IUPAC4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
SMILESCC(NCc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C16H17NO3/c1-11(13-3-5-14(18)6-4-13)17-9-12-2-7-15-16(8-12)20-10-19-15/h2-8,11,17-18H,9-10H2,1H3
InChIKeyUFAWWXVBBWCEBT-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.97
Rot. Bonds4

About 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol

4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol (PubChem CID 43202737) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
PubChem CID43202737
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
SMILESCC(NCc1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIInChI=1S/C16H17NO3/c1-11(13-3-5-14(18)6-4-13)17-9-12-2-7-15-16(8-12)20-10-19-15/h2-8,11,17-18H,9-10H2,1H3
InChIKeyUFAWWXVBBWCEBT-UHFFFAOYSA-N
XLogP2.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol (CID 43202737) is 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol is CC(NCc1ccc2c(c1)OCO2)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol?
The InChIKey is UFAWWXVBBWCEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(13-3-5-14(18)6-4-13)17-9-12-2-7-15-16(8-12)20-10-19-15/h2-8,11,17-18H,9-10H2,1H3.
What are the key properties of 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol?
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol has a molecular weight of 271.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 43202737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).