4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol

C16H17NO3 — CID 106953607

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
SMILESCc1cc(NCc2ccc3c(c2)OCO3)c(C)cc1O
InChIInChI=1S/C16H17NO3/c1-10-6-14(18)11(2)5-13(10)17-8-12-3-4-15-16(7-12)20-9-19-15/h3-7,17-18H,8-9H2,1-2H3
InChIKeyJHYWGTCVUSTZGI-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.35
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol

4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol (PubChem CID 106953607) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
PubChem CID106953607
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
SMILESCc1cc(NCc2ccc3c(c2)OCO3)c(C)cc1O
InChIInChI=1S/C16H17NO3/c1-10-6-14(18)11(2)5-13(10)17-8-12-3-4-15-16(7-12)20-9-19-15/h3-7,17-18H,8-9H2,1-2H3
InChIKeyJHYWGTCVUSTZGI-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dimethylphenyl)methylamino]-2,5-dimethylphenol
CID 106953736
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
CID 103584645
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
4-(furan-3-ylmethylamino)-2,5-dimethylphenol
CID 106954030
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
CID 17058365
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol (CID 106953607) is 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol is Cc1cc(NCc2ccc3c(c2)OCO3)c(C)cc1O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol?
The InChIKey is JHYWGTCVUSTZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-6-14(18)11(2)5-13(10)17-8-12-3-4-15-16(7-12)20-9-19-15/h3-7,17-18H,8-9H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol?
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol has a molecular weight of 271.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol is sourced from PubChem (CID 106953607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).