N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine

C17H19NO4 — CID 39424104

IUPACN-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine
SMILESCOCCOc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO4/c1-19-8-9-20-15-5-2-13(3-6-15)11-18-14-4-7-16-17(10-14)22-12-21-16/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyVWQWGTXFSRZHRM-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.05
Rot. Bonds7

About N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine

N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine (PubChem CID 39424104) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine
PubChem CID39424104
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC NameN-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine
SMILESCOCCOc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO4/c1-19-8-9-20-15-5-2-13(3-6-15)11-18-14-4-7-16-17(10-14)22-12-21-16/h2-7,10,18H,8-9,11-12H2,1H3
InChIKeyVWQWGTXFSRZHRM-UHFFFAOYSA-N
XLogP3.05
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 28619903
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66525587
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54796924
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799476
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206048
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
N-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188826
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 55743758

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine (CID 39424104) is N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine is COCCOc1ccc(CNc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine?
The InChIKey is VWQWGTXFSRZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-19-8-9-20-15-5-2-13(3-6-15)11-18-14-4-7-16-17(10-14)22-12-21-16/h2-7,10,18H,8-9,11-12H2,1H3.
What are the key properties of N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine?
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine has a molecular weight of 301.34 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 39424104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).