N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide

C12H21N3O2S — CID 57005789

IUPACN-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide
SMILESCCCc1cc(NC(C)NS(C)(=O)=O)ccc1N
InChIInChI=1S/C12H21N3O2S/c1-4-5-10-8-11(6-7-12(10)13)14-9(2)15-18(3,16)17/h6-9,14-15H,4-5,13H2,1-3H3
InChIKeyXZHZNFBBHPPHCY-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.53
Rot. Bonds6

About N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide

N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide (PubChem CID 57005789) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide
PubChem CID57005789
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide
SMILESCCCc1cc(NC(C)NS(C)(=O)=O)ccc1N
InChIInChI=1S/C12H21N3O2S/c1-4-5-10-8-11(6-7-12(10)13)14-9(2)15-18(3,16)17/h6-9,14-15H,4-5,13H2,1-3H3
InChIKeyXZHZNFBBHPPHCY-UHFFFAOYSA-N
XLogP1.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-propylanilino)ethanol
CID 57033695
4-N-methyl-2-propylbenzene-1,4-diamine
CID 141261485
2-(4-amino-3-propylanilino)acetamide
CID 57173900
N-[1-(4-aminoanilino)ethyl]ethanesulfonamide
CID 151450689
4-N,2-diethylbenzene-1,4-diamine
CID 69192870
4-N-pentan-2-ylbenzene-1,2,4-triamine
CID 106750233
4-N-(2-ethoxyethyl)-2-propylbenzene-1,4-diamine
CID 57203096
2-[2-amino-5-(ethylamino)phenyl]ethanol
CID 70494826
4-chloro-2-propylaniline
CID 23348961
4-fluoro-2-propylaniline
CID 23348947
2-amino-N-hexan-2-yl-5-methylsulfonylbenzenesulfonamide
CID 62198995
2-amino-5-chloro-N-pentan-2-ylbenzenesulfonamide
CID 54888470

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide?
The IUPAC name of N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide (CID 57005789) is N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide?
The canonical SMILES for N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide is CCCc1cc(NC(C)NS(C)(=O)=O)ccc1N.
What is the InChIKey of N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide?
The InChIKey is XZHZNFBBHPPHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-5-10-8-11(6-7-12(10)13)14-9(2)15-18(3,16)17/h6-9,14-15H,4-5,13H2,1-3H3.
What are the key properties of N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide?
N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide has a molecular weight of 271.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-3-propylanilino)ethyl]methanesulfonamide is sourced from PubChem (CID 57005789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).