3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide

C16H17ClN2O — CID 63087240

IUPAC3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2O/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(16(18)19)9-14(15)17/h3-10H,1-2H3,(H3,18,19)
InChIKeyXFPXBNACIBBYPE-UHFFFAOYSA-N
MW288.78 g/mol
LogP4.54
Rot. Bonds4

About 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide

3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide (PubChem CID 63087240) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide
PubChem CID63087240
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2O/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(16(18)19)9-14(15)17/h3-10H,1-2H3,(H3,18,19)
InChIKeyXFPXBNACIBBYPE-UHFFFAOYSA-N
XLogP4.54
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(3,5-difluorophenoxy)benzenecarboximidamide
CID 63086917
1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 63533562
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
6-propan-2-ylnaphthalene-2-carboximidamide
CID 138525860
3-chloro-4-(3-methylbutoxy)benzenecarboximidamide
CID 61388930
3-chloro-4-(2,3,5-trimethylphenoxy)benzenecarboximidamide
CID 63087416
4-[2-chloro-4-(1-hydroxyethyl)phenoxy]benzamide
CID 62911692
4-(5-bromo-2-methylphenoxy)-3-chlorobenzenecarboximidamide
CID 107284677
3-bromo-4-(3,4-dichlorophenoxy)benzenecarboximidamide
CID 82799447
3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
3-fluoro-4-(4-methoxyphenoxy)benzenecarboximidamide;hydrochloride
CID 82240746
4-(5-bromo-2-fluorophenoxy)-3-chlorobenzenecarboximidamide
CID 114673673

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide (CID 63087240) is 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide?
The InChIKey is XFPXBNACIBBYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10(2)11-3-6-13(7-4-11)20-15-8-5-12(16(18)19)9-14(15)17/h3-10H,1-2H3,(H3,18,19).
What are the key properties of 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide?
3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide has a molecular weight of 288.78 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-propan-2-ylphenoxy)benzenecarboximidamide is sourced from PubChem (CID 63087240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).