2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline

C16H23N3S — CID 115928997

IUPAC2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCCN(CC)Cc1ccccc1NC(C)c1cscn1
InChIInChI=1S/C16H23N3S/c1-4-19(5-2)10-14-8-6-7-9-15(14)18-13(3)16-11-20-12-17-16/h6-9,11-13,18H,4-5,10H2,1-3H3
InChIKeyKKAUUWLKRCSYON-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.16
Rot. Bonds7

About 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline

2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 115928997) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID115928997
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCCN(CC)Cc1ccccc1NC(C)c1cscn1
InChIInChI=1S/C16H23N3S/c1-4-19(5-2)10-14-8-6-7-9-15(14)18-13(3)16-11-20-12-17-16/h6-9,11-13,18H,4-5,10H2,1-3H3
InChIKeyKKAUUWLKRCSYON-UHFFFAOYSA-N
XLogP4.16
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (CID 115928997) is 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is CCN(CC)Cc1ccccc1NC(C)c1cscn1.
What is the InChIKey of 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is KKAUUWLKRCSYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-19(5-2)10-14-8-6-7-9-15(14)18-13(3)16-11-20-12-17-16/h6-9,11-13,18H,4-5,10H2,1-3H3.
What are the key properties of 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 289.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 115928997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).