1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine

C15H14ClNO3 — CID 43561827

IUPAC1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C15H14ClNO3/c1-18-10-3-4-11(12(16)7-10)15(17)9-2-5-13-14(6-9)20-8-19-13/h2-7,15H,8,17H2,1H3
InChIKeyXIXGNMIKDDGTBN-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.13
Rot. Bonds3

About 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine

1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine (PubChem CID 43561827) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine
PubChem CID43561827
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)c2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C15H14ClNO3/c1-18-10-3-4-11(12(16)7-10)15(17)9-2-5-13-14(6-9)20-8-19-13/h2-7,15H,8,17H2,1H3
InChIKeyXIXGNMIKDDGTBN-UHFFFAOYSA-N
XLogP3.13
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)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

(3-chloro-4-iodophenyl)-(2-chloro-4-methoxyphenyl)methanamine
CID 103220223
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561298
(3-chloro-4-fluorophenyl)-(2-chloro-4-methoxyphenyl)methanamine
CID 82875491
(2-chloro-4-methylphenyl)-(4-methoxyphenyl)methanamine
CID 106856981
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
(4-bromo-2-chlorophenyl)-(4-methoxyphenyl)methanamine
CID 43805138
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
(2-bromo-4-methoxyphenyl)-(3,4-dichlorophenyl)methanamine
CID 60788475
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
(3-chloro-4-iodophenyl)-(2,4-dimethoxyphenyl)methanamine
CID 103215224

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine?
The IUPAC name of 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine (CID 43561827) is 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine?
The canonical SMILES for 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine is COc1ccc(C(N)c2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine?
The InChIKey is XIXGNMIKDDGTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-18-10-3-4-11(12(16)7-10)15(17)9-2-5-13-14(6-9)20-8-19-13/h2-7,15H,8,17H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine?
1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine has a molecular weight of 291.73 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine is sourced from PubChem (CID 43561827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).