N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide

C13H30N2O3S — CID 55172879

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide
SMILESCCCN(C(CC)(CC)CN)S(=O)(=O)CCCOC
InChIInChI=1S/C13H30N2O3S/c1-5-9-15(13(6-2,7-3)12-14)19(16,17)11-8-10-18-4/h5-12,14H2,1-4H3
InChIKeyPLIFQFKFPCHQTI-UHFFFAOYSA-N
MW294.46 g/mol
LogP1.58
Rot. Bonds11

About N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide

N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide (PubChem CID 55172879) has the molecular formula C13H30N2O3S and a molecular weight of 294.46 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide
PubChem CID55172879
Molecular FormulaC13H30N2O3S
Molecular Weight294.46 g/mol
Exact Mass294.20
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide
SMILESCCCN(C(CC)(CC)CN)S(=O)(=O)CCCOC
InChIInChI=1S/C13H30N2O3S/c1-5-9-15(13(6-2,7-3)12-14)19(16,17)11-8-10-18-4/h5-12,14H2,1-4H3
InChIKeyPLIFQFKFPCHQTI-UHFFFAOYSA-N
XLogP1.58
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide (CID 55172879) is N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide is CCCN(C(CC)(CC)CN)S(=O)(=O)CCCOC.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide?
The InChIKey is PLIFQFKFPCHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O3S/c1-5-9-15(13(6-2,7-3)12-14)19(16,17)11-8-10-18-4/h5-12,14H2,1-4H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide has a molecular weight of 294.46 g/mol, XLogP of 1.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide is sourced from PubChem (CID 55172879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).