1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine

C17H19NO3 — CID 43198322

IUPAC1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine
SMILESCOCCc1ccc(C(N)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-19-9-8-12-2-4-13(5-3-12)17(18)14-6-7-15-16(10-14)21-11-20-15/h2-7,10,17H,8-9,11,18H2,1H3
InChIKeyMDFYPZFUCXFXLP-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.65
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine

1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine (PubChem CID 43198322) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine
PubChem CID43198322
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine
SMILESCOCCc1ccc(C(N)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-19-9-8-12-2-4-13(5-3-12)17(18)14-6-7-15-16(10-14)21-11-20-15/h2-7,10,17H,8-9,11,18H2,1H3
InChIKeyMDFYPZFUCXFXLP-UHFFFAOYSA-N
XLogP2.65
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine
CID 82106107
(4-ethylphenyl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198378
(3-chloro-5-methylphenyl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 81323781
furan-2-yl-[4-(2-methoxyethyl)phenyl]methanamine
CID 43464362
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine
CID 64675655
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine
CID 43561827

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine (CID 43198322) is 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine is COCCc1ccc(C(N)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine?
The InChIKey is MDFYPZFUCXFXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-19-9-8-12-2-4-13(5-3-12)17(18)14-6-7-15-16(10-14)21-11-20-15/h2-7,10,17H,8-9,11,18H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine?
1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine has a molecular weight of 285.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine is sourced from PubChem (CID 43198322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).