1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine

C14H27N3O3S — CID 139702795

IUPAC1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine
SMILESCSC(=C[N+](=O)[O-])N(C)CC(C)N(C)CC1COC(C)C1
InChIInChI=1S/C14H27N3O3S/c1-11(7-16(4)14(21-5)9-17(18)19)15(3)8-13-6-12(2)20-10-13/h9,11-13H,6-8,10H2,1-5H3
InChIKeyJONWTECHBMGBIE-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.10
Rot. Bonds8

About 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine

1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine (PubChem CID 139702795) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine
PubChem CID139702795
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine
SMILESCSC(=C[N+](=O)[O-])N(C)CC(C)N(C)CC1COC(C)C1
InChIInChI=1S/C14H27N3O3S/c1-11(7-16(4)14(21-5)9-17(18)19)15(3)8-13-6-12(2)20-10-13/h9,11-13H,6-8,10H2,1-5H3
InChIKeyJONWTECHBMGBIE-UHFFFAOYSA-N
XLogP2.10
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 139702770
1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine
CID 139702840
methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
CID 139702895
2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702708
methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
CID 139702838
2,2-dibromo-N,N'-dimethyl-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694519
2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702658
N-ethyl-2,2-difluoro-N-[(5-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694565
methyl N-[2-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702893
ethane;N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 143946958
N-(2-chloropropyl)-N,5-dimethyloxolane-3-carboxamide
CID 114823103
(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
CID 67930851

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine?
The IUPAC name of 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine (CID 139702795) is 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine?
The canonical SMILES for 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine is CSC(=C[N+](=O)[O-])N(C)CC(C)N(C)CC1COC(C)C1.
What is the InChIKey of 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine?
The InChIKey is JONWTECHBMGBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-11(7-16(4)14(21-5)9-17(18)19)15(3)8-13-6-12(2)20-10-13/h9,11-13H,6-8,10H2,1-5H3.
What are the key properties of 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine?
1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine has a molecular weight of 317.46 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine is sourced from PubChem (CID 139702795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).