4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol

C16H18ClNO3 — CID 43727146

IUPAC4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
SMILESCC(C)Oc1ccc(NCc2ccc(O)cc2O)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-10(2)21-16-6-4-12(7-14(16)17)18-9-11-3-5-13(19)8-15(11)20/h3-8,10,18-20H,9H2,1-2H3
InChIKeyQWCGFEXZYQUUHA-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.15
Rot. Bonds5

About 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol

4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol (PubChem CID 43727146) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
PubChem CID43727146
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
SMILESCC(C)Oc1ccc(NCc2ccc(O)cc2O)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-10(2)21-16-6-4-12(7-14(16)17)18-9-11-3-5-13(19)8-15(11)20/h3-8,10,18-20H,9H2,1-2H3
InChIKeyQWCGFEXZYQUUHA-UHFFFAOYSA-N
XLogP4.15
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-chloro-N-[(2-ethylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445695
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
N-[(2-aminophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 66417261
6-[(3-chloro-4-propan-2-yloxyanilino)methyl]pyridin-3-ol
CID 79781863
2-[(3-chloro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61268573
2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
CID 60981482
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
2-chloro-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43168403
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
3-chloro-4-propan-2-yloxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61170045

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol (CID 43727146) is 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol is CC(C)Oc1ccc(NCc2ccc(O)cc2O)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol?
The InChIKey is QWCGFEXZYQUUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10(2)21-16-6-4-12(7-14(16)17)18-9-11-3-5-13(19)8-15(11)20/h3-8,10,18-20H,9H2,1-2H3.
What are the key properties of 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol?
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol has a molecular weight of 307.78 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43727146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).