N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline

C14H17ClN2S — CID 79764087

IUPACN-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
SMILESCCCCN(Cc1cnc(Cl)s1)c1ccccc1
InChIInChI=1S/C14H17ClN2S/c1-2-3-9-17(12-7-5-4-6-8-12)11-13-10-16-14(15)18-13/h4-8,10H,2-3,9,11H2,1H3
InChIKeyDQMIAZASKMQUSL-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.60
Rot. Bonds6

About N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline

N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 79764087) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound NameN-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
PubChem CID79764087
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC NameN-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
SMILESCCCCN(Cc1cnc(Cl)s1)c1ccccc1
InChIInChI=1S/C14H17ClN2S/c1-2-3-9-17(12-7-5-4-6-8-12)11-13-10-16-14(15)18-13/h4-8,10H,2-3,9,11H2,1H3
InChIKeyDQMIAZASKMQUSL-UHFFFAOYSA-N
XLogP4.60
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 20721205
4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974411
1-N-butyl-1-N-phenylpropane-1,2-diamine
CID 64584797
N,N-dibutylaniline;perchloric acid
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2-chloro-5-propyl-1,3-thiazole
CID 56625607

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline (CID 79764087) is N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline is CCCCN(Cc1cnc(Cl)s1)c1ccccc1.
What is the InChIKey of N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is DQMIAZASKMQUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-2-3-9-17(12-7-5-4-6-8-12)11-13-10-16-14(15)18-13/h4-8,10H,2-3,9,11H2,1H3.
What are the key properties of N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline?
N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 280.82 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 79764087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).