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

C16H17ClNO3+ — CID 7458309

IUPAC1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(Cl)cc1C[NH2+]Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16ClNO3/c1-19-14-5-3-13(17)7-12(14)9-18-8-11-2-4-15-16(6-11)21-10-20-15/h2-7,18H,8-10H2,1H3/p+1
InChIKeyULUARDKIHZKPEW-UHFFFAOYSA-O
MW306.77 g/mol
LogP2.34
Rot. Bonds5

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

1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium (PubChem CID 7458309) has the molecular formula C16H17ClNO3+ and a molecular weight of 306.77 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
PubChem CID7458309
Molecular FormulaC16H17ClNO3+
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(Cl)cc1C[NH2+]Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16ClNO3/c1-19-14-5-3-13(17)7-12(14)9-18-8-11-2-4-15-16(6-11)21-10-20-15/h2-7,18H,8-10H2,1H3/p+1
InChIKeyULUARDKIHZKPEW-UHFFFAOYSA-O
XLogP2.34
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
CID 7201411
1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7248527
1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556
1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride
CID 44664744
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 110601266
N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793489
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748
2-(5-chloro-2-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
CID 82140662
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium (CID 7458309) is 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium is COc1ccc(Cl)cc1C[NH2+]Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium?
The InChIKey is ULUARDKIHZKPEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClNO3/c1-19-14-5-3-13(17)7-12(14)9-18-8-11-2-4-15-16(6-11)21-10-20-15/h2-7,18H,8-10H2,1H3/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium?
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium has a molecular weight of 306.77 g/mol, XLogP of 2.34, 5 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-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7458309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).