[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C17H18ClNO2 — CID 12002111

IUPAC[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCc1cccc(C)c1-c1cc(Cl)cc2c1O[C@@H](CN)CO2
InChIInChI=1S/C17H18ClNO2/c1-10-4-3-5-11(2)16(10)14-6-12(18)7-15-17(14)21-13(8-19)9-20-15/h3-7,13H,8-9,19H2,1-2H3/t13-/m0/s1
InChIKeyCKZJIFSJWODDEU-ZDUSSCGKSA-N
MW303.79 g/mol
LogP3.72
Rot. Bonds2

About [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002111) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002111
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCc1cccc(C)c1-c1cc(Cl)cc2c1O[C@@H](CN)CO2
InChIInChI=1S/C17H18ClNO2/c1-10-4-3-5-11(2)16(10)14-6-12(18)7-15-17(14)21-13(8-19)9-20-15/h3-7,13H,8-9,19H2,1-2H3/t13-/m0/s1
InChIKeyCKZJIFSJWODDEU-ZDUSSCGKSA-N
XLogP3.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 12002111) is [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is Cc1cccc(C)c1-c1cc(Cl)cc2c1O[C@@H](CN)CO2.
What is the InChIKey of [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is CKZJIFSJWODDEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-10-4-3-5-11(2)16(10)14-6-12(18)7-15-17(14)21-13(8-19)9-20-15/h3-7,13H,8-9,19H2,1-2H3/t13-/m0/s1.
What are the key properties of [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 303.79 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).