[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride

C16H18ClNO3 — CID 172650776

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
SMILESCOc1cc(-c2ccc3c(c2)OCCO3)ccc1CN.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-18-15-8-11(2-3-13(15)10-17)12-4-5-14-16(9-12)20-7-6-19-14;/h2-5,8-9H,6-7,10,17H2,1H3;1H
InChIKeyQBFJTGLGJBLNIK-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.01
Rot. Bonds3

About [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride (PubChem CID 172650776) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
PubChem CID172650776
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
SMILESCOc1cc(-c2ccc3c(c2)OCCO3)ccc1CN.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-18-15-8-11(2-3-13(15)10-17)12-4-5-14-16(9-12)20-7-6-19-14;/h2-5,8-9H,6-7,10,17H2,1H3;1H
InChIKeyQBFJTGLGJBLNIK-UHFFFAOYSA-N
XLogP3.01
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride (CID 172650776) is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride is COc1cc(-c2ccc3c(c2)OCCO3)ccc1CN.Cl.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride?
The InChIKey is QBFJTGLGJBLNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c1-18-15-8-11(2-3-13(15)10-17)12-4-5-14-16(9-12)20-7-6-19-14;/h2-5,8-9H,6-7,10,17H2,1H3;1H.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride?
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride is sourced from PubChem (CID 172650776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).