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

C15H29N3O3S — CID 139702840

IUPAC1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine
SMILESCSC(=C[N+](=O)[O-])N(C)C(C)CCN(C)CC1COC(C)C1
InChIInChI=1S/C15H29N3O3S/c1-12(17(4)15(22-5)10-18(19)20)6-7-16(3)9-14-8-13(2)21-11-14/h10,12-14H,6-9,11H2,1-5H3
InChIKeyNBFYOTPVWOJHBV-UHFFFAOYSA-N
MW331.48 g/mol
LogP2.49
Rot. Bonds9

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

1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine (PubChem CID 139702840) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine
PubChem CID139702840
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine
SMILESCSC(=C[N+](=O)[O-])N(C)C(C)CCN(C)CC1COC(C)C1
InChIInChI=1S/C15H29N3O3S/c1-12(17(4)15(22-5)10-18(19)20)6-7-16(3)9-14-8-13(2)21-11-14/h10,12-14H,6-9,11H2,1-5H3
InChIKeyNBFYOTPVWOJHBV-UHFFFAOYSA-N
XLogP2.49
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.49
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

1-N,2-N-dimethyl-2-N-[(5-methyloxolan-3-yl)methyl]-1-N-(1-methylsulfanyl-2-nitroethenyl)propane-1,2-diamine
CID 139702795
N'-ethyl-N-methyl-N'-[(5-methyloxolan-3-yl)methyl]-N-(1-methylsulfanyl-2-nitroethenyl)ethane-1,2-diamine
CID 139702770
methyl N-[1-[methyl-[(5-methyloxolan-3-yl)methyl]amino]propan-2-yl]-N'-nitrocarbamimidothioate
CID 139702895
methyl N-[4-[ethyl-[(5-methyloxolan-3-yl)methyl]amino]butan-2-yl]-N'-nitrocarbamimidothioate
CID 139702838
2-bromo-1-N,1-N,1-N'-trimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702708
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-[3-[methyl(oxolan-3-ylmethyl)amino]propyl]-N'-nitrocarbamimidothioate
CID 139702738
ethyl 2-amino-4-[cyclopropylmethyl(methyl)amino]butanoate
CID 63054415
2-[difluoro(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-4,5-dihydroimidazole
CID 139702913
2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
CID 139702931

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine?
The IUPAC name of 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine (CID 139702840) is 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine?
The canonical SMILES for 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine is CSC(=C[N+](=O)[O-])N(C)C(C)CCN(C)CC1COC(C)C1.
What is the InChIKey of 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine?
The InChIKey is NBFYOTPVWOJHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-12(17(4)15(22-5)10-18(19)20)6-7-16(3)9-14-8-13(2)21-11-14/h10,12-14H,6-9,11H2,1-5H3.
What are the key properties of 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine?
1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine has a molecular weight of 331.48 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-1-N-[(5-methyloxolan-3-yl)methyl]-3-N-(1-methylsulfanyl-2-nitroethenyl)butane-1,3-diamine is sourced from PubChem (CID 139702840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).