2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol

C16H16ClNO3 — CID 43685734

IUPAC2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2cc3c(cc2Cl)OCO3)c(O)c1
InChIInChI=1S/C16H16ClNO3/c1-9-3-4-11(14(19)5-9)10(2)18-13-7-16-15(6-12(13)17)20-8-21-16/h3-7,10,18-19H,8H2,1-2H3
InChIKeyWXVIFPITZLUJTI-UHFFFAOYSA-N
MW305.76 g/mol
LogP4.26
Rot. Bonds3

About 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol

2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol (PubChem CID 43685734) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol
PubChem CID43685734
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2cc3c(cc2Cl)OCO3)c(O)c1
InChIInChI=1S/C16H16ClNO3/c1-9-3-4-11(14(19)5-9)10(2)18-13-7-16-15(6-12(13)17)20-8-21-16/h3-7,10,18-19H,8H2,1-2H3
InChIKeyWXVIFPITZLUJTI-UHFFFAOYSA-N
XLogP4.26
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.26
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'}

Analyze 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43685872
6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43685834
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129
2-[1-(2-chloro-4-methylanilino)ethyl]-5-fluorophenol
CID 63064776
2-[1-(2-chloro-5-nitroanilino)ethyl]-5-methylphenol
CID 43718767
2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol
CID 43103443
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
6-chloro-N-[1-(2-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674521
2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
CID 43504704
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
CID 61212273
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol (CID 43685734) is 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol is Cc1ccc(C(C)Nc2cc3c(cc2Cl)OCO3)c(O)c1.
What is the InChIKey of 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol?
The InChIKey is WXVIFPITZLUJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-9-3-4-11(14(19)5-9)10(2)18-13-7-16-15(6-12(13)17)20-8-21-16/h3-7,10,18-19H,8H2,1-2H3.
What are the key properties of 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol?
2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol has a molecular weight of 305.76 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol is sourced from PubChem (CID 43685734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).