4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol

C15H14ClNO3 — CID 43685872

IUPAC4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
SMILESCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(O)cc1
InChIInChI=1S/C15H14ClNO3/c1-9(10-2-4-11(18)5-3-10)17-13-7-15-14(6-12(13)16)19-8-20-15/h2-7,9,17-18H,8H2,1H3
InChIKeyDGQKKLOYCWDIOS-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.95
Rot. Bonds3

About 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol

4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol (PubChem CID 43685872) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
PubChem CID43685872
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
SMILESCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(O)cc1
InChIInChI=1S/C15H14ClNO3/c1-9(10-2-4-11(18)5-3-10)17-13-7-15-14(6-12(13)16)19-8-20-15/h2-7,9,17-18H,8H2,1H3
InChIKeyDGQKKLOYCWDIOS-UHFFFAOYSA-N
XLogP3.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol
CID 43685734
6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43685834
4-[1-(2-chloro-5-methylanilino)ethyl]phenol
CID 107631148
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
4-[1-(4-bromo-2-chloroanilino)ethyl]phenol
CID 43347292
6-chloro-N-[1-(3-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674519
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
CID 43685886
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 64993019
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
6-chloro-N-[1-(2-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674521
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol?
The IUPAC name of 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol (CID 43685872) is 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol is CC(Nc1cc2c(cc1Cl)OCO2)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol?
The InChIKey is DGQKKLOYCWDIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-9(10-2-4-11(18)5-3-10)17-13-7-15-14(6-12(13)16)19-8-20-15/h2-7,9,17-18H,8H2,1H3.
What are the key properties of 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol?
4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol has a molecular weight of 291.73 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol is sourced from PubChem (CID 43685872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).