1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium

C17H19ClNO3+ — CID 7201411

IUPAC1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
SMILESCCOc1ccc(Cl)cc1C[NH2+]Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18ClNO3/c1-2-20-15-6-4-14(18)8-13(15)10-19-9-12-3-5-16-17(7-12)22-11-21-16/h3-8,19H,2,9-11H2,1H3/p+1
InChIKeyQCOINQZTGPZXSF-UHFFFAOYSA-O
MW320.80 g/mol
LogP2.73
Rot. Bonds6

About 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium

1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium (PubChem CID 7201411) has the molecular formula C17H19ClNO3+ and a molecular weight of 320.80 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
PubChem CID7201411
Molecular FormulaC17H19ClNO3+
Molecular Weight320.80 g/mol
Exact Mass320.10
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
SMILESCCOc1ccc(Cl)cc1C[NH2+]Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H18ClNO3/c1-2-20-15-6-4-14(18)8-13(15)10-19-9-12-3-5-16-17(7-12)22-11-21-16/h3-8,19H,2,9-11H2,1H3/p+1
InChIKeyQCOINQZTGPZXSF-UHFFFAOYSA-O
XLogP2.73
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
CID 7458309
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
CID 7458480
(5-chloro-2-ethoxyphenyl)methyl-(pyridin-4-ylmethyl)azanium
CID 7228232
1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
1-(1,3-benzodioxol-5-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]methanamine
CID 66531218
1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7248527
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17291869
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
CID 62493397
1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium (CID 7201411) is 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium is CCOc1ccc(Cl)cc1C[NH2+]Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium?
The InChIKey is QCOINQZTGPZXSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClNO3/c1-2-20-15-6-4-14(18)8-13(15)10-19-9-12-3-5-16-17(7-12)22-11-21-16/h3-8,19H,2,9-11H2,1H3/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium?
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium has a molecular weight of 320.80 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium is sourced from PubChem (CID 7201411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).