N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

C17H21NO2S — CID 43676207

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCc1cc(C(C)Nc2ccc3c(c2)OC(C)(C)O3)c(C)s1
InChIInChI=1S/C17H21NO2S/c1-10-8-14(12(3)21-10)11(2)18-13-6-7-15-16(9-13)20-17(4,5)19-15/h6-9,11,18H,1-5H3
InChIKeyNCMFOOREKDGCTQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP5.05
Rot. Bonds3

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 43676207) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID43676207
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCc1cc(C(C)Nc2ccc3c(c2)OC(C)(C)O3)c(C)s1
InChIInChI=1S/C17H21NO2S/c1-10-8-14(12(3)21-10)11(2)18-13-6-7-15-16(9-13)20-17(4,5)19-15/h6-9,11,18H,1-5H3
InChIKeyNCMFOOREKDGCTQ-UHFFFAOYSA-N
XLogP5.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.43
LogP ≤ 55.05
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

2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43676333
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 63751921
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43106448
2,2-dimethyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine
CID 43676344
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylaniline
CID 43104796
N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676321
2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63451348
N-(1-cyclopropylethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676320
4-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-fluoroaniline
CID 43721303
3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
CID 43103753
2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
CID 106757117
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methoxyphenol
CID 43743593

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 43676207) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is Cc1cc(C(C)Nc2ccc3c(c2)OC(C)(C)O3)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is NCMFOOREKDGCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-10-8-14(12(3)21-10)11(2)18-13-6-7-15-16(9-13)20-17(4,5)19-15/h6-9,11,18H,1-5H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 303.43 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43676207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).