[(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C17H18ClNO4 — CID 12002092

IUPAC[(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCOc1cccc(-c2cc(Cl)cc3c2O[C@@H](CN)CO3)c1OC
InChIInChI=1S/C17H18ClNO4/c1-20-14-5-3-4-12(16(14)21-2)13-6-10(18)7-15-17(13)23-11(8-19)9-22-15/h3-7,11H,8-9,19H2,1-2H3/t11-/m0/s1
InChIKeyVHARCYKNVFQOFX-NSHDSACASA-N
MW335.79 g/mol
LogP3.12
Rot. Bonds4

About [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002092) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002092
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name[(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCOc1cccc(-c2cc(Cl)cc3c2O[C@@H](CN)CO3)c1OC
InChIInChI=1S/C17H18ClNO4/c1-20-14-5-3-4-12(16(14)21-2)13-6-10(18)7-15-17(13)23-11(8-19)9-22-15/h3-7,11H,8-9,19H2,1-2H3/t11-/m0/s1
InChIKeyVHARCYKNVFQOFX-NSHDSACASA-N
XLogP3.12
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 12002092) is [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is COc1cccc(-c2cc(Cl)cc3c2O[C@@H](CN)CO3)c1OC.
What is the InChIKey of [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is VHARCYKNVFQOFX-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-20-14-5-3-4-12(16(14)21-2)13-6-10(18)7-15-17(13)23-11(8-19)9-22-15/h3-7,11H,8-9,19H2,1-2H3/t11-/m0/s1.
What are the key properties of [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 335.79 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).