N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

C33H55N7O2S — CID 70270902

IUPACN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(N)c(C)c1.CCN(CC)c1ccc(N)cc1.CCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O
InChIInChI=1S/C12H21N3O2S.C11H18N2.C10H16N2/c1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11;1-4-13(5-2)10-6-7-11(12)9(3)8-10;1-3-12(4-2)10-7-5-9(11)6-8-10/h6-8,10,14H,5,13H2,1-4H3;6-8H,4-5,12H2,1-3H3;5-8H,3-4,11H2,1-2H3
InChIKeyOOPCPULXFJKKQK-UHFFFAOYSA-N
MW613.92 g/mol
LogP5.84
Rot. Bonds11

About N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (PubChem CID 70270902) has the molecular formula C33H55N7O2S and a molecular weight of 613.92 g/mol. Its IUPAC name is N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound NameN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
PubChem CID70270902
Molecular FormulaC33H55N7O2S
Molecular Weight613.92 g/mol
Exact Mass613.41
IUPAC NameN-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(N)c(C)c1.CCN(CC)c1ccc(N)cc1.CCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O
InChIInChI=1S/C12H21N3O2S.C11H18N2.C10H16N2/c1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11;1-4-13(5-2)10-6-7-11(12)9(3)8-10;1-3-12(4-2)10-7-5-9(11)6-8-10/h6-8,10,14H,5,13H2,1-4H3;6-8H,4-5,12H2,1-3H3;5-8H,3-4,11H2,1-2H3
InChIKeyOOPCPULXFJKKQK-UHFFFAOYSA-N
XLogP5.84
TPSA133.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The IUPAC name of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (CID 70270902) is N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.
What is the SMILES notation for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The canonical SMILES for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(N)c(C)c1.CCN(CC)c1ccc(N)cc1.CCN(c1ccc(N)c(C)c1)C(C)NS(C)(=O)=O.
What is the InChIKey of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The InChIKey is OOPCPULXFJKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.C11H18N2.C10H16N2/c1-5-15(10(3)14-18(4,16)17)11-6-7-12(13)9(2)8-11;1-4-13(5-2)10-6-7-11(12)9(3)8-10;1-3-12(4-2)10-7-5-9(11)6-8-10/h6-8,10,14H,5,13H2,1-4H3;6-8H,4-5,12H2,1-3H3;5-8H,3-4,11H2,1-2H3.
What are the key properties of N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine has a molecular weight of 613.92 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;4-N,4-N-diethylbenzene-1,4-diamine;4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 70270902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).