N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine

C17H19NO2 — CID 43196985

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCc1ccc(C(C)Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H19NO2/c1-11-4-6-15(12(2)8-11)13(3)18-14-5-7-16-17(9-14)20-10-19-16/h4-9,13,18H,10H2,1-3H3
InChIKeyNQCWAKVHEIQHDG-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.21
Rot. Bonds3

About N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine

N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 43196985) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID43196985
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCc1ccc(C(C)Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H19NO2/c1-11-4-6-15(12(2)8-11)13(3)18-14-5-7-16-17(9-14)20-10-19-16/h4-9,13,18H,10H2,1-3H3
InChIKeyNQCWAKVHEIQHDG-UHFFFAOYSA-N
XLogP4.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.21
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

2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
CID 43504704
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647673
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 39854513
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 63992421
4-chloro-N-[1-(2,4-dimethylphenyl)ethyl]aniline
CID 43097496
N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine
CID 25340888
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228
N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196995
5-methyl-1,3-benzodioxole
CID 142082223
N-[1-(2,4-dimethylphenyl)ethyl]-4-ethylaniline
CID 43098508
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine (CID 43196985) is N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine is Cc1ccc(C(C)Nc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is NQCWAKVHEIQHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-4-6-15(12(2)8-11)13(3)18-14-5-7-16-17(9-14)20-10-19-16/h4-9,13,18H,10H2,1-3H3.
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine?
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 269.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43196985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).