1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine

C13H23N3O2S — CID 60812466

IUPAC1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H23N3O2S/c1-10(2)5-12(8-15(3)4)14-7-11-6-13(16(17)18)19-9-11/h6,9-10,12,14H,5,7-8H2,1-4H3
InChIKeyCKKMWHZYIYXJHZ-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.72
Rot. Bonds8

About 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine

1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine (PubChem CID 60812466) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine
PubChem CID60812466
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H23N3O2S/c1-10(2)5-12(8-15(3)4)14-7-11-6-13(16(17)18)19-9-11/h6,9-10,12,14H,5,7-8H2,1-4H3
InChIKeyCKKMWHZYIYXJHZ-UHFFFAOYSA-N
XLogP2.72
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
CID 65047245
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114381198
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 94202076
1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine
CID 63063145
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine?
The IUPAC name of 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine (CID 60812466) is 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine?
The canonical SMILES for 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine is CC(C)CC(CN(C)C)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine?
The InChIKey is CKKMWHZYIYXJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-10(2)5-12(8-15(3)4)14-7-11-6-13(16(17)18)19-9-11/h6,9-10,12,14H,5,7-8H2,1-4H3.
What are the key properties of 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine?
1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine has a molecular weight of 285.41 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine is sourced from PubChem (CID 60812466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).