N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide

C9H18N2O2S — CID 90245468

IUPACN-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide
SMILESC=CC(=C)NCCCN(C)S(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-5-9(2)10-7-6-8-11(3)14(4,12)13/h5,10H,1-2,6-8H2,3-4H3
InChIKeyKTIMANQBXSRBOP-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.56
Rot. Bonds7

About N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide

N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide (PubChem CID 90245468) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide
PubChem CID90245468
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide
SMILESC=CC(=C)NCCCN(C)S(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-5-9(2)10-7-6-8-11(3)14(4,12)13/h5,10H,1-2,6-8H2,3-4H3
InChIKeyKTIMANQBXSRBOP-UHFFFAOYSA-N
XLogP0.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide (CID 90245468) is N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide is C=CC(=C)NCCCN(C)S(C)(=O)=O.
What is the InChIKey of N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide?
The InChIKey is KTIMANQBXSRBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-5-9(2)10-7-6-8-11(3)14(4,12)13/h5,10H,1-2,6-8H2,3-4H3.
What are the key properties of N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide?
N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide has a molecular weight of 218.32 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(buta-1,3-dien-2-ylamino)propyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 90245468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).