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

C14H18FN3OS — CID 63592246

IUPAC4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
SMILESCc1ncc(CNc2cc(OC(C)C)c(F)cc2N)s1
InChIInChI=1S/C14H18FN3OS/c1-8(2)19-14-5-13(12(16)4-11(14)15)18-7-10-6-17-9(3)20-10/h4-6,8,18H,7,16H2,1-3H3
InChIKeyHGAXLGCIIGHJRJ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.57
Rot. Bonds5

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

4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine (PubChem CID 63592246) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
PubChem CID63592246
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
SMILESCc1ncc(CNc2cc(OC(C)C)c(F)cc2N)s1
InChIInChI=1S/C14H18FN3OS/c1-8(2)19-14-5-13(12(16)4-11(14)15)18-7-10-6-17-9(3)20-10/h4-6,8,18H,7,16H2,1-3H3
InChIKeyHGAXLGCIIGHJRJ-UHFFFAOYSA-N
XLogP3.57
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.57
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

4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 63597658
4-fluoro-5-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 103590044
4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592421
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 79230520
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64545724
4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592733
4-fluoro-1-N-[(4-fluorophenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63594336
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592243
1-N-[2-(dimethylamino)propyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 55217444
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 65246084
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine (CID 63592246) is 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine is Cc1ncc(CNc2cc(OC(C)C)c(F)cc2N)s1.
What is the InChIKey of 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is HGAXLGCIIGHJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-8(2)19-14-5-13(12(16)4-11(14)15)18-7-10-6-17-9(3)20-10/h4-6,8,18H,7,16H2,1-3H3.
What are the key properties of 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?
4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 295.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 63592246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).