1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol

C16H16ClNO3 — CID 60899628

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol
SMILESCc1ccc(NCC(O)c2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C16H16ClNO3/c1-10-2-4-13(12(17)6-10)18-8-14(19)11-3-5-15-16(7-11)21-9-20-15/h2-7,14,18-19H,8-9H2,1H3
InChIKeyNNDLUWVJHCYRGP-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.52
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol

1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol (PubChem CID 60899628) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol
PubChem CID60899628
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol
SMILESCc1ccc(NCC(O)c2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C16H16ClNO3/c1-10-2-4-13(12(17)6-10)18-8-14(19)11-3-5-15-16(7-11)21-9-20-15/h2-7,14,18-19H,8-9H2,1H3
InChIKeyNNDLUWVJHCYRGP-UHFFFAOYSA-N
XLogP3.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-iodoanilino)ethanol
CID 107606301
1-(1,3-benzodioxol-5-yl)-2-(2,3-dichloroanilino)ethanol
CID 60901147
2-(2-chloro-4-methylanilino)-1-(4-chlorophenyl)ethanol
CID 60724888
1-(1,3-benzodioxol-5-yl)-2-(3-chloro-4-methylanilino)ethanol
CID 60899161
2-(2-chloro-4-methylanilino)-1-phenylethanol
CID 55026534
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
2-(2-chloro-4-methylanilino)-1-(2,6-difluorophenyl)ethanol
CID 60899627

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol (CID 60899628) is 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol is Cc1ccc(NCC(O)c2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol?
The InChIKey is NNDLUWVJHCYRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10-2-4-13(12(17)6-10)18-8-14(19)11-3-5-15-16(7-11)21-9-20-15/h2-7,14,18-19H,8-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol has a molecular weight of 305.76 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-methylanilino)ethanol is sourced from PubChem (CID 60899628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).