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

C16H29N3S — CID 102991324

IUPACN'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCSc1cccc(N(CC)CCCN(C)C)c1CN
InChIInChI=1S/C16H29N3S/c1-5-19(12-8-11-18(3)4)15-9-7-10-16(20-6-2)14(15)13-17/h7,9-10H,5-6,8,11-13,17H2,1-4H3
InChIKeyQCVXZGAJVAIGPX-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.04
Rot. Bonds9

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

N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 102991324) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID102991324
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESCCSc1cccc(N(CC)CCCN(C)C)c1CN
InChIInChI=1S/C16H29N3S/c1-5-19(12-8-11-18(3)4)15-9-7-10-16(20-6-2)14(15)13-17/h7,9-10H,5-6,8,11-13,17H2,1-4H3
InChIKeyQCVXZGAJVAIGPX-UHFFFAOYSA-N
XLogP3.04
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 102991324) is N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is CCSc1cccc(N(CC)CCCN(C)C)c1CN.
What is the InChIKey of N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is QCVXZGAJVAIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-5-19(12-8-11-18(3)4)15-9-7-10-16(20-6-2)14(15)13-17/h7,9-10H,5-6,8,11-13,17H2,1-4H3.
What are the key properties of N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 295.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(aminomethyl)-3-ethylsulfanylphenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 102991324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).