N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C18H19NO2 — CID 79969495

IUPACN-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1cc(CNc2ccc3c(c2)OCCO3)cc(C2CC2)c1
InChIInChI=1S/C18H19NO2/c1-2-13(10-15(3-1)14-4-5-14)12-19-16-6-7-17-18(11-16)21-9-8-20-17/h1-3,6-7,10-11,14,19H,4-5,8-9,12H2
InChIKeyARENCGNYHXOBCG-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.95
Rot. Bonds4

About N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 79969495) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID79969495
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC NameN-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1cc(CNc2ccc3c(c2)OCCO3)cc(C2CC2)c1
InChIInChI=1S/C18H19NO2/c1-2-13(10-15(3-1)14-4-5-14)12-19-16-6-7-17-18(11-16)21-9-8-20-17/h1-3,6-7,10-11,14,19H,4-5,8-9,12H2
InChIKeyARENCGNYHXOBCG-UHFFFAOYSA-N
XLogP3.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115525956
N-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79884045
3-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979180
4-chloro-N-[(3-cyclopropylphenyl)methyl]-3-fluoroaniline
CID 79979141
3,5-dichloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79978669
N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979176
N-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 79969298
4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82858145
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43646965
3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid
CID 122044428

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 79969495) is N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is c1cc(CNc2ccc3c(c2)OCCO3)cc(C2CC2)c1.
What is the InChIKey of N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is ARENCGNYHXOBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-13(10-15(3-1)14-4-5-14)12-19-16-6-7-17-18(11-16)21-9-8-20-17/h1-3,6-7,10-11,14,19H,4-5,8-9,12H2.
What are the key properties of N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 281.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 79969495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).