2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine

C13H23N3O2S — CID 79667815

IUPAC2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(Cc1csc([N+](=O)[O-])c1)CC(C)(C)CN
InChIInChI=1S/C13H23N3O2S/c1-4-5-15(10-13(2,3)9-14)7-11-6-12(16(17)18)19-8-11/h6,8H,4-5,7,9-10,14H2,1-3H3
InChIKeyYLPKMRTVNRLXGV-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.85
Rot. Bonds8

About 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine

2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine (PubChem CID 79667815) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine
PubChem CID79667815
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(Cc1csc([N+](=O)[O-])c1)CC(C)(C)CN
InChIInChI=1S/C13H23N3O2S/c1-4-5-15(10-13(2,3)9-14)7-11-6-12(16(17)18)19-8-11/h6,8H,4-5,7,9-10,14H2,1-3H3
InChIKeyYLPKMRTVNRLXGV-UHFFFAOYSA-N
XLogP2.85
TPSA72.40 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 ≤ 52.85
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

2,2-dimethyl-N'-[(2-nitrophenyl)methyl]-N'-propylpropane-1,3-diamine
CID 79667471
N'-[(3,5-dichlorophenyl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79667468
2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 79665482
(5-nitrothiophen-3-yl)methanamine
CID 60749253
4-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]benzamide
CID 79662080
N'-[(3-fluorophenyl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79667717
2,2-dimethyl-N'-propyl-N'-[(4-trimethylsilylphenyl)methyl]propane-1,3-diamine
CID 103438203
2,2-dimethyl-N'-propyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 79661265
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 71892726
N'-[[3-(methoxymethyl)phenyl]methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79668545
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
N'-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79668044

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine?
The IUPAC name of 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine (CID 79667815) is 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine.
What is the SMILES notation for 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine?
The canonical SMILES for 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine is CCCN(Cc1csc([N+](=O)[O-])c1)CC(C)(C)CN.
What is the InChIKey of 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine?
The InChIKey is YLPKMRTVNRLXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-5-15(10-13(2,3)9-14)7-11-6-12(16(17)18)19-8-11/h6,8H,4-5,7,9-10,14H2,1-3H3.
What are the key properties of 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine?
2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine has a molecular weight of 285.41 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(5-nitrothiophen-3-yl)methyl]-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 79667815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).