N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride

C17H20ClNO3 — CID 17291871

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
SMILESCCOc1cccc(CNCc2ccc3c(c2)OCO3)c1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-2-19-15-5-3-4-13(8-15)10-18-11-14-6-7-16-17(9-14)21-12-20-16;/h3-9,18H,2,10-12H2,1H3;1H
InChIKeyYUVWYDFFRZZLKL-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.53
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride

N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride (PubChem CID 17291871) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
PubChem CID17291871
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
SMILESCCOc1cccc(CNCc2ccc3c(c2)OCO3)c1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-2-19-15-5-3-4-13(8-15)10-18-11-14-6-7-16-17(9-14)21-12-20-16;/h3-9,18H,2,10-12H2,1H3;1H
InChIKeyYUVWYDFFRZZLKL-UHFFFAOYSA-N
XLogP3.53
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437826
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17291869
N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43924546
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride (CID 17291871) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride is CCOc1cccc(CNCc2ccc3c(c2)OCO3)c1.Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride?
The InChIKey is YUVWYDFFRZZLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-2-19-15-5-3-4-13(8-15)10-18-11-14-6-7-16-17(9-14)21-12-20-16;/h3-9,18H,2,10-12H2,1H3;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride?
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 17291871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).