N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine

C17H19NO3 — CID 28619903

IUPACN-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCCCOc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-2-9-19-15-6-3-13(4-7-15)11-18-14-5-8-16-17(10-14)21-12-20-16/h3-8,10,18H,2,9,11-12H2,1H3
InChIKeyXCKNWJUNUKQZBT-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.82
Rot. Bonds6

About N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine

N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 28619903) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID28619903
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC NameN-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCCCOc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-2-9-19-15-6-3-13(4-7-15)11-18-14-5-8-16-17(10-14)21-12-20-16/h3-8,10,18H,2,9,11-12H2,1H3
InChIKeyXCKNWJUNUKQZBT-UHFFFAOYSA-N
XLogP3.82
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-benzodioxol-5-amine
CID 39424104
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
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
3-bromo-N-[(4-propoxyphenyl)methyl]aniline
CID 29054457
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one
CID 53415848
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576729
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833

Frequently Asked Questions

What is the IUPAC name of N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine (CID 28619903) is N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine is CCCOc1ccc(CNc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is XCKNWJUNUKQZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-9-19-15-6-3-13(4-7-15)11-18-14-5-8-16-17(10-14)21-12-20-16/h3-8,10,18H,2,9,11-12H2,1H3.
What are the key properties of N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 285.34 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 28619903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).