N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

C18H21NO2 — CID 43676245

IUPACN-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCCc1ccc(CNc2ccc3c(c2)OC(C)(C)O3)cc1
InChIInChI=1S/C18H21NO2/c1-4-13-5-7-14(8-6-13)12-19-15-9-10-16-17(11-15)21-18(2,3)20-16/h5-11,19H,4,12H2,1-3H3
InChIKeyZHRNXLWPCNHBEB-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.37
Rot. Bonds4

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

N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 43676245) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID43676245
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCCc1ccc(CNc2ccc3c(c2)OC(C)(C)O3)cc1
InChIInChI=1S/C18H21NO2/c1-4-13-5-7-14(8-6-13)12-19-15-9-10-16-17(11-15)21-18(2,3)20-16/h5-11,19H,4,12H2,1-3H3
InChIKeyZHRNXLWPCNHBEB-UHFFFAOYSA-N
XLogP4.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.37
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-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 106816283
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676307
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 60982260
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62128757
N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676340
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
2,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 61168858
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676295
7-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2,2-dimethyl-1,3-benzodioxin-4-one
CID 11419288
1-N-[(4-ethylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 927227

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 43676245) is N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is CCc1ccc(CNc2ccc3c(c2)OC(C)(C)O3)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is ZHRNXLWPCNHBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-13-5-7-14(8-6-13)12-19-15-9-10-16-17(11-15)21-18(2,3)20-16/h5-11,19H,4,12H2,1-3H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 283.37 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43676245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).