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

C16H18ClNO2 — CID 172650755

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride
SMILESCc1cc(-c2ccc3c(c2)OCCO3)ccc1CN.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-11-8-12(2-3-14(11)10-17)13-4-5-15-16(9-13)19-7-6-18-15;/h2-5,8-9H,6-7,10,17H2,1H3;1H
InChIKeyIVEORAOWQGJWSE-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.31
Rot. Bonds2

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

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride (PubChem CID 172650755) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride
PubChem CID172650755
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride
SMILESCc1cc(-c2ccc3c(c2)OCCO3)ccc1CN.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-11-8-12(2-3-14(11)10-17)13-4-5-15-16(9-13)19-7-6-18-15;/h2-5,8-9H,6-7,10,17H2,1H3;1H
InChIKeyIVEORAOWQGJWSE-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]methanamine;hydrochloride
CID 172650769
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
CID 172650776
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
CID 115479928
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethylaniline
CID 82088714
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrol-2-yl]methanamine
CID 117001487
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
CID 115479306
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanamine
CID 28808405
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diol
CID 102219638

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride (CID 172650755) is [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride is Cc1cc(-c2ccc3c(c2)OCCO3)ccc1CN.Cl.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride?
The InChIKey is IVEORAOWQGJWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.ClH/c1-11-8-12(2-3-14(11)10-17)13-4-5-15-16(9-13)19-7-6-18-15;/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-methylphenyl]methanamine;hydrochloride?
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride is sourced from PubChem (CID 172650755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).