N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride

C17H20ClNO3 — CID 17056681

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1ccc(CNCc2ccc3c(c2)OCCO3)cc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-19-15-5-2-13(3-6-15)11-18-12-14-4-7-16-17(10-14)21-9-8-20-16;/h2-7,10,18H,8-9,11-12H2,1H3;1H
InChIKeyNWYCOISGOWRRMY-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.18
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride (PubChem CID 17056681) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
PubChem CID17056681
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCOc1ccc(CNCc2ccc3c(c2)OCCO3)cc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-19-15-5-2-13(3-6-15)11-18-12-14-4-7-16-17(10-14)21-9-8-20-16;/h2-7,10,18H,8-9,11-12H2,1H3;1H
InChIKeyNWYCOISGOWRRMY-UHFFFAOYSA-N
XLogP3.18
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 134033259
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
N-[(3,5-dimethoxyphenyl)methyl]-1-[(12E)-2,5,8,17,20,23-hexaoxabicyclo[22.4.0]octacosa-1(24),12,25,27-tetraen-26-yl]methanamine
CID 16757024
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 39963625
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437826

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride (CID 17056681) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride is COc1ccc(CNCc2ccc3c(c2)OCCO3)cc1.Cl.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride?
The InChIKey is NWYCOISGOWRRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-19-15-5-2-13(3-6-15)11-18-12-14-4-7-16-17(10-14)21-9-8-20-16;/h2-7,10,18H,8-9,11-12H2,1H3;1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 17056681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).