[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine

C16H16ClNO3 — CID 102663487

IUPAC[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine
SMILESNCc1ccc(COCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C16H16ClNO3/c17-14-5-11(7-18)1-3-13(14)9-19-8-12-2-4-15-16(6-12)21-10-20-15/h1-6H,7-10,18H2
InChIKeyJZGQPLQYOLGWEN-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.24
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine

[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine (PubChem CID 102663487) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine
PubChem CID102663487
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine
SMILESNCc1ccc(COCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C16H16ClNO3/c17-14-5-11(7-18)1-3-13(14)9-19-8-12-2-4-15-16(6-12)21-10-20-15/h1-6H,7-10,18H2
InChIKeyJZGQPLQYOLGWEN-UHFFFAOYSA-N
XLogP3.24
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 63889462
[4-[(3-bromophenyl)methoxymethyl]-3-chlorophenyl]methanamine
CID 102663616
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
CID 43443888
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
1,3-benzodioxol-5-ylmethyl cyanate
CID 71424402
4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine
CID 62194277
[3-chloro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 102663509
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine (CID 102663487) is [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine is NCc1ccc(COCc2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine?
The InChIKey is JZGQPLQYOLGWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c17-14-5-11(7-18)1-3-13(14)9-19-8-12-2-4-15-16(6-12)21-10-20-15/h1-6H,7-10,18H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine?
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine has a molecular weight of 305.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine is sourced from PubChem (CID 102663487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).