3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol

C16H18ClNO2 — CID 79479384

IUPAC3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
SMILESCC(C)Oc1ccc(NCc2c(O)cccc2Cl)cc1
InChIInChI=1S/C16H18ClNO2/c1-11(2)20-13-8-6-12(7-9-13)18-10-14-15(17)4-3-5-16(14)19/h3-9,11,18-19H,10H2,1-2H3
InChIKeyRPTQFZHTHIICRM-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.44
Rot. Bonds5

About 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol

3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol (PubChem CID 79479384) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
PubChem CID79479384
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol
SMILESCC(C)Oc1ccc(NCc2c(O)cccc2Cl)cc1
InChIInChI=1S/C16H18ClNO2/c1-11(2)20-13-8-6-12(7-9-13)18-10-14-15(17)4-3-5-16(14)19/h3-9,11,18-19H,10H2,1-2H3
InChIKeyRPTQFZHTHIICRM-UHFFFAOYSA-N
XLogP4.44
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 78964633
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3-chloro-2-[(4-pentylanilino)methyl]phenol
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3-chloro-2-[(3-iodo-4-methylanilino)methyl]phenol
CID 114318031
2-(2,6-dichloroanilino)-N-(4-propan-2-yloxyphenyl)acetamide
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N-benzyl-4-propan-2-yloxyaniline
CID 28969524
N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 30055205
3-chloro-2-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588343
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 78959323
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
3-chloro-2-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]phenol
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3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol (CID 79479384) is 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol is CC(C)Oc1ccc(NCc2c(O)cccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol?
The InChIKey is RPTQFZHTHIICRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-11(2)20-13-8-6-12(7-9-13)18-10-14-15(17)4-3-5-16(14)19/h3-9,11,18-19H,10H2,1-2H3.
What are the key properties of 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol?
3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol has a molecular weight of 291.78 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(4-propan-2-yloxyanilino)methyl]phenol is sourced from PubChem (CID 79479384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).