2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C16H29N3S — CID 103187696

IUPAC2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCSc1cccc(N(CC)C(C)CN(C)C)c1CN
InChIInChI=1S/C16H29N3S/c1-6-19(13(3)12-18(4)5)15-9-8-10-16(20-7-2)14(15)11-17/h8-10,13H,6-7,11-12,17H2,1-5H3
InChIKeyZZQISCSIWKPSBI-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.03
Rot. Bonds8

About 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 103187696) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID103187696
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCSc1cccc(N(CC)C(C)CN(C)C)c1CN
InChIInChI=1S/C16H29N3S/c1-6-19(13(3)12-18(4)5)15-9-8-10-16(20-7-2)14(15)11-17/h8-10,13H,6-7,11-12,17H2,1-5H3
InChIKeyZZQISCSIWKPSBI-UHFFFAOYSA-N
XLogP3.03
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-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 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 103187696) is 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCSc1cccc(N(CC)C(C)CN(C)C)c1CN.
What is the InChIKey of 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is ZZQISCSIWKPSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-6-19(13(3)12-18(4)5)15-9-8-10-16(20-7-2)14(15)11-17/h8-10,13H,6-7,11-12,17H2,1-5H3.
What are the key properties of 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 295.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 103187696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).