2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline

C14H12ClNO3 — CID 79582670

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12ClNO3/c15-10-1-3-12(16)9(5-10)7-17-11-2-4-13-14(6-11)19-8-18-13/h1-6H,7-8,16H2
InChIKeyDLWMULJWTGMOQQ-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.23
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline

2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline (PubChem CID 79582670) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline
PubChem CID79582670
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12ClNO3/c15-10-1-3-12(16)9(5-10)7-17-11-2-4-13-14(6-11)19-8-18-13/h1-6H,7-8,16H2
InChIKeyDLWMULJWTGMOQQ-UHFFFAOYSA-N
XLogP3.23
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
CID 62194475
3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
CID 43509360
4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline
CID 107168669
4-chloro-2-[(3-ethoxyphenoxy)methyl]aniline
CID 79583150
4-chloro-2-[(3-propan-2-ylphenoxy)methyl]aniline
CID 79583300
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
2-chloro-5-[(5-chloro-2-fluorophenyl)methoxy]aniline
CID 58022040
4-(1,3-benzodioxol-5-yloxymethyl)-3-fluorobenzenecarbothioamide
CID 29032962
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
1-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline (CID 79582670) is 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline is Nc1ccc(Cl)cc1COc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline?
The InChIKey is DLWMULJWTGMOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-10-1-3-12(16)9(5-10)7-17-11-2-4-13-14(6-11)19-8-18-13/h1-6H,7-8,16H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline?
2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline has a molecular weight of 277.71 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline is sourced from PubChem (CID 79582670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).