4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine

C14H19N3OS — CID 63677781

IUPAC4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCc2scnc2C)ccc1N
InChIInChI=1S/C14H19N3OS/c1-3-6-18-13-7-11(4-5-12(13)15)16-8-14-10(2)17-9-19-14/h4-5,7,9,16H,3,6,8,15H2,1-2H3
InChIKeyCLHAQEJFBQTOHO-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.43
Rot. Bonds6

About 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine

4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine (PubChem CID 63677781) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine
PubChem CID63677781
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine
SMILESCCCOc1cc(NCc2scnc2C)ccc1N
InChIInChI=1S/C14H19N3OS/c1-3-6-18-13-7-11(4-5-12(13)15)16-8-14-10(2)17-9-19-14/h4-5,7,9,16H,3,6,8,15H2,1-2H3
InChIKeyCLHAQEJFBQTOHO-UHFFFAOYSA-N
XLogP3.43
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113323976
4-N-[(3-methyl-2-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63675740
4-N-[(4-methyl-3-pyridinyl)methyl]-2-propoxybenzene-1,4-diamine
CID 114954604
4-N-[(4-chlorophenyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63671606
2-propoxy-4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,4-diamine
CID 55232166
4-N-(3-methylpentan-3-yl)-2-propoxybenzene-1,4-diamine
CID 114174133
4-N-phenyl-2-propoxybenzene-1,4-diamine
CID 55233336
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-propoxypyrimidin-4-amine
CID 66328817
methyl 2-(4-amino-3-propoxyanilino)acetate
CID 63671618
2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2,3-diamine
CID 63280474
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine?
The IUPAC name of 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine (CID 63677781) is 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine is CCCOc1cc(NCc2scnc2C)ccc1N.
What is the InChIKey of 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine?
The InChIKey is CLHAQEJFBQTOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-6-18-13-7-11(4-5-12(13)15)16-8-14-10(2)17-9-19-14/h4-5,7,9,16H,3,6,8,15H2,1-2H3.
What are the key properties of 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine?
4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine has a molecular weight of 277.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-propoxybenzene-1,4-diamine is sourced from PubChem (CID 63677781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).