4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol

C14H12ClNO4 — CID 43685816

IUPAC4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2cc3c(cc2Cl)OCO3)cc1O
InChIInChI=1S/C14H12ClNO4/c15-9-4-13-14(20-7-19-13)5-10(9)16-6-8-1-2-11(17)12(18)3-8/h1-5,16-18H,6-7H2
InChIKeyLFPRNXGEDZDHFX-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.09
Rot. Bonds3

About 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol

4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol (PubChem CID 43685816) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
PubChem CID43685816
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CNc2cc3c(cc2Cl)OCO3)cc1O
InChIInChI=1S/C14H12ClNO4/c15-9-4-13-14(20-7-19-13)5-10(9)16-6-8-1-2-11(17)12(18)3-8/h1-5,16-18H,6-7H2
InChIKeyLFPRNXGEDZDHFX-UHFFFAOYSA-N
XLogP3.09
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
CID 102909590
2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol
CID 63419363
6-chloro-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674541
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 62329070
6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685924
N-[(3-bromofuran-2-yl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 113344577

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol (CID 43685816) is 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol is Oc1ccc(CNc2cc3c(cc2Cl)OCO3)cc1O.
What is the InChIKey of 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol?
The InChIKey is LFPRNXGEDZDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c15-9-4-13-14(20-7-19-13)5-10(9)16-6-8-1-2-11(17)12(18)3-8/h1-5,16-18H,6-7H2.
What are the key properties of 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol?
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol has a molecular weight of 293.71 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43685816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).