N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

C14H23ClN2O2S — CID 62985460

IUPACN'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCC(c1cccc(Cl)c1)N(C)CCNCCS(C)(=O)=O
InChIInChI=1S/C14H23ClN2O2S/c1-12(13-5-4-6-14(15)11-13)17(2)9-7-16-8-10-20(3,18)19/h4-6,11-12,16H,7-10H2,1-3H3
InChIKeyQVDKPCJUPKIZPL-UHFFFAOYSA-N
MW318.87 g/mol
LogP1.97
Rot. Bonds8

About N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 62985460) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID62985460
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC NameN'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCC(c1cccc(Cl)c1)N(C)CCNCCS(C)(=O)=O
InChIInChI=1S/C14H23ClN2O2S/c1-12(13-5-4-6-14(15)11-13)17(2)9-7-16-8-10-20(3,18)19/h4-6,11-12,16H,7-10H2,1-3H3
InChIKeyQVDKPCJUPKIZPL-UHFFFAOYSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 51.97
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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Related Compounds

N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62984219
N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine
CID 63503143
N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 63503142
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 63503138
3-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
CID 47057115
4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
CID 62979290
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(propan-2-ylamino)ethanesulfonamide
CID 62983881
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
CID 62980413
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
CID 62985951

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 62985460) is N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is CC(c1cccc(Cl)c1)N(C)CCNCCS(C)(=O)=O.
What is the InChIKey of N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is QVDKPCJUPKIZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-12(13-5-4-6-14(15)11-13)17(2)9-7-16-8-10-20(3,18)19/h4-6,11-12,16H,7-10H2,1-3H3.
What are the key properties of N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 318.87 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 62985460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).