2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine

C14H14N2O4S — CID 60812195

IUPAC2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NCc3csc([N+](=O)[O-])c3)cc2O1
InChIInChI=1S/C14H14N2O4S/c1-14(2)19-11-4-3-10(6-12(11)20-14)15-7-9-5-13(16(17)18)21-8-9/h3-6,8,15H,7H2,1-2H3
InChIKeyZTIAXAYSXAOBIP-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.78
Rot. Bonds4

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

2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 60812195) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID60812195
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NCc3csc([N+](=O)[O-])c3)cc2O1
InChIInChI=1S/C14H14N2O4S/c1-14(2)19-11-4-3-10(6-12(11)20-14)15-7-9-5-13(16(17)18)21-8-9/h3-6,8,15H,7H2,1-2H3
InChIKeyZTIAXAYSXAOBIP-UHFFFAOYSA-N
XLogP3.78
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811018
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine
CID 60811291
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542
N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
CID 62635107
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine (CID 60812195) is 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine is CC1(C)Oc2ccc(NCc3csc([N+](=O)[O-])c3)cc2O1.
What is the InChIKey of 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is ZTIAXAYSXAOBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-14(2)19-11-4-3-10(6-12(11)20-14)15-7-9-5-13(16(17)18)21-8-9/h3-6,8,15H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine?
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 306.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 60812195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).