3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline

C13H15ClN2OS — CID 61170045

IUPAC3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCC(C)Oc1ccc(NCc2cscn2)cc1Cl
InChIInChI=1S/C13H15ClN2OS/c1-9(2)17-13-4-3-10(5-12(13)14)15-6-11-7-18-8-16-11/h3-5,7-9,15H,6H2,1-2H3
InChIKeyBSPVMQMSJFHBEB-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.20
Rot. Bonds5

About 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline

3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 61170045) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID61170045
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCC(C)Oc1ccc(NCc2cscn2)cc1Cl
InChIInChI=1S/C13H15ClN2OS/c1-9(2)17-13-4-3-10(5-12(13)14)15-6-11-7-18-8-16-11/h3-5,7-9,15H,6H2,1-2H3
InChIKeyBSPVMQMSJFHBEB-UHFFFAOYSA-N
XLogP4.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(3-chloro-4-propan-2-yloxyanilino)methyl]pyridin-3-ol
CID 79781863
4-chloro-3-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107268113
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 43727082
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146
2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 60721480
3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445695
3-chloro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 59740767
N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60685427

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline (CID 61170045) is 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline is CC(C)Oc1ccc(NCc2cscn2)cc1Cl.
What is the InChIKey of 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is BSPVMQMSJFHBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-9(2)17-13-4-3-10(5-12(13)14)15-6-11-7-18-8-16-11/h3-5,7-9,15H,6H2,1-2H3.
What are the key properties of 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline?
3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 282.80 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 61170045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).