5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline

C15H14ClNO3 — CID 43349968

IUPAC5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
SMILESNc1cc(COCc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C15H14ClNO3/c16-12-3-1-10(5-13(12)17)7-18-8-11-2-4-14-15(6-11)20-9-19-14/h1-6H,7-9,17H2
InChIKeySBVRGVIUVFZXGH-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.37
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline

5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline (PubChem CID 43349968) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
PubChem CID43349968
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
SMILESNc1cc(COCc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C15H14ClNO3/c16-12-3-1-10(5-13(12)17)7-18-8-11-2-4-14-15(6-11)20-9-19-14/h1-6H,7-9,17H2
InChIKeySBVRGVIUVFZXGH-UHFFFAOYSA-N
XLogP3.37
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.37
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

[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine
CID 102663487
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
CID 43443888
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 63889462
4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine
CID 62194277
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
2-chloro-5-(cyclopropylmethoxymethyl)aniline
CID 43349982
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
CID 63021904

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline (CID 43349968) is 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline is Nc1cc(COCc2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline?
The InChIKey is SBVRGVIUVFZXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-12-3-1-10(5-13(12)17)7-18-8-11-2-4-14-15(6-11)20-9-19-14/h1-6H,7-9,17H2.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline?
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline has a molecular weight of 291.73 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline is sourced from PubChem (CID 43349968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).