N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide

C16H28N2O2S — CID 114333227

IUPACN-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide
SMILESCCN(CCCNCCCCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H28N2O2S/c1-3-18(21(2,19)20)15-9-14-17-13-8-7-12-16-10-5-4-6-11-16/h4-6,10-11,17H,3,7-9,12-15H2,1-2H3
InChIKeyJPFCQYFRLOHCMF-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.27
Rot. Bonds11

About N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide

N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide (PubChem CID 114333227) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide
PubChem CID114333227
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide
SMILESCCN(CCCNCCCCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H28N2O2S/c1-3-18(21(2,19)20)15-9-14-17-13-8-7-12-16-10-5-4-6-11-16/h4-6,10-11,17H,3,7-9,12-15H2,1-2H3
InChIKeyJPFCQYFRLOHCMF-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[3-(4-phenylbutan-2-ylamino)propyl]methanesulfonamide
CID 61014351
N-ethyl-N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]methanesulfonamide
CID 61013662
N-ethyl-N-[3-(3-phenylprop-2-ynylamino)propyl]methanesulfonamide
CID 62339519
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
N-ethyl-N-[3-[(4-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903483
N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
N-ethyl-N-[3-(3-ethylsulfonylpropylamino)propyl]methanesulfonamide
CID 65093412
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
5-phenyl-N-propylpentan-1-amine
CID 62530615
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257
11-phenyl-N-undecylundecan-1-amine
CID 175593224

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide (CID 114333227) is N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide is CCN(CCCNCCCCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide?
The InChIKey is JPFCQYFRLOHCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-3-18(21(2,19)20)15-9-14-17-13-8-7-12-16-10-5-4-6-11-16/h4-6,10-11,17H,3,7-9,12-15H2,1-2H3.
What are the key properties of N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide?
N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(4-phenylbutylamino)propyl]methanesulfonamide is sourced from PubChem (CID 114333227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).