2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol

C16H17NO3 — CID 43504704

IUPAC2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17NO3/c1-10-3-5-14(18)13(7-10)11(2)17-12-4-6-15-16(8-12)20-9-19-15/h3-8,11,17-18H,9H2,1-2H3
InChIKeyAQKHFMJTJSRGHP-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.60
Rot. Bonds3

About 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol

2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol (PubChem CID 43504704) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
PubChem CID43504704
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17NO3/c1-10-3-5-14(18)13(7-10)11(2)17-12-4-6-15-16(8-12)20-9-19-15/h3-8,11,17-18H,9H2,1-2H3
InChIKeyAQKHFMJTJSRGHP-UHFFFAOYSA-N
XLogP3.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
2-[1-(4-fluoro-3-methylanilino)ethyl]-4-methylphenol
CID 62810550
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
4-methyl-2-[1-(quinoxalin-6-ylamino)ethyl]phenol
CID 60944016
4-methyl-2-[1-[4-(trifluoromethyl)anilino]ethyl]phenol
CID 43504634
2-[1-(3-chloroanilino)ethyl]-4-methylphenol
CID 43504663
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
2-[1-(2,3-dihydro-1-benzofuran-5-ylamino)ethyl]-5-methylphenol
CID 43732552
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine
CID 25340888
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228
N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 63992421

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol (CID 43504704) is 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol?
The InChIKey is AQKHFMJTJSRGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-3-5-14(18)13(7-10)11(2)17-12-4-6-15-16(8-12)20-9-19-15/h3-8,11,17-18H,9H2,1-2H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol?
2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol has a molecular weight of 271.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol is sourced from PubChem (CID 43504704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).