2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline

C13H15Cl2N3S — CID 82841050

IUPAC2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
SMILESCCC(NCc1cc(Cl)c(N)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H15Cl2N3S/c1-2-11(13-17-3-4-19-13)18-7-8-5-9(14)12(16)10(15)6-8/h3-6,11,18H,2,7,16H2,1H3
InChIKeyMWLXWKFPOXAOTP-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.27
Rot. Bonds5

About 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline

2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline (PubChem CID 82841050) has the molecular formula C13H15Cl2N3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
PubChem CID82841050
Molecular FormulaC13H15Cl2N3S
Molecular Weight316.26 g/mol
Exact Mass315.04
IUPAC Name2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline
SMILESCCC(NCc1cc(Cl)c(N)c(Cl)c1)c1nccs1
InChIInChI=1S/C13H15Cl2N3S/c1-2-11(13-17-3-4-19-13)18-7-8-5-9(14)12(16)10(15)6-8/h3-6,11,18H,2,7,16H2,1H3
InChIKeyMWLXWKFPOXAOTP-UHFFFAOYSA-N
XLogP4.27
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81144527
3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 102667261
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1-(1,3-thiazol-2-yl)propan-1-amine
CID 103998333
N-[(5-chloro-2-nitrophenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 79579628
2-[4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]phenyl]propanoic acid
CID 103253944
N-[(3,5-dibromo-2-pyridinyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 113393720
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 82705807
4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953541
5-amino-2,3-dichloro-N-[1-(1,3-thiazol-2-yl)propyl]benzamide
CID 107185291
2,3-dichloro-N-[1-(1,3-thiazol-2-yl)propyl]prop-2-en-1-amine
CID 79167749
N-[(2-cyclopropylphenyl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 79888731

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline?
The IUPAC name of 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline (CID 82841050) is 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline?
The canonical SMILES for 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline is CCC(NCc1cc(Cl)c(N)c(Cl)c1)c1nccs1.
What is the InChIKey of 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline?
The InChIKey is MWLXWKFPOXAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3S/c1-2-11(13-17-3-4-19-13)18-7-8-5-9(14)12(16)10(15)6-8/h3-6,11,18H,2,7,16H2,1H3.
What are the key properties of 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline?
2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline has a molecular weight of 316.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]aniline is sourced from PubChem (CID 82841050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).