2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol

C16H16ClNO3 — CID 61236596

IUPAC2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
SMILESOCCc1ccc(NCc2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H16ClNO3/c17-14-7-12(8-15-16(14)21-10-20-15)9-18-13-3-1-11(2-4-13)5-6-19/h1-4,7-8,18-19H,5-6,9-10H2
InChIKeyYFUHAGANQILFEN-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol

2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol (PubChem CID 61236596) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
PubChem CID61236596
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
SMILESOCCc1ccc(NCc2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C16H16ClNO3/c17-14-7-12(8-15-16(14)21-10-20-15)9-18-13-3-1-11(2-4-13)5-6-19/h1-4,7-8,18-19H,5-6,9-10H2
InChIKeyYFUHAGANQILFEN-UHFFFAOYSA-N
XLogP3.22
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol with MolForge

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Related Compounds

4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
CID 64782974
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
CID 66351906
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
2-[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]ethanol
CID 110902664
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol?
The IUPAC name of 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol (CID 61236596) is 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol?
The canonical SMILES for 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol is OCCc1ccc(NCc2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol?
The InChIKey is YFUHAGANQILFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c17-14-7-12(8-15-16(14)21-10-20-15)9-18-13-3-1-11(2-4-13)5-6-19/h1-4,7-8,18-19H,5-6,9-10H2.
What are the key properties of 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol?
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol has a molecular weight of 305.76 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol is sourced from PubChem (CID 61236596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).