3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol

C21H21FN2O — CID 118500241

IUPAC3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol
SMILESCc1cccc(CNc2cc(F)ccc2NCc2cccc(O)c2)c1
InChIInChI=1S/C21H21FN2O/c1-15-4-2-5-16(10-15)13-24-21-12-18(22)8-9-20(21)23-14-17-6-3-7-19(25)11-17/h2-12,23-25H,13-14H2,1H3
InChIKeyKQCPZUDWYYQKHA-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.06
Rot. Bonds6

About 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol

3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol (PubChem CID 118500241) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol.

Molecular Properties

Compound Name3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol
PubChem CID118500241
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol
SMILESCc1cccc(CNc2cc(F)ccc2NCc2cccc(O)c2)c1
InChIInChI=1S/C21H21FN2O/c1-15-4-2-5-16(10-15)13-24-21-12-18(22)8-9-20(21)23-14-17-6-3-7-19(25)11-17/h2-12,23-25H,13-14H2,1H3
InChIKeyKQCPZUDWYYQKHA-UHFFFAOYSA-N
XLogP5.06
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethoxy-4-methylanilino)methyl]phenol
CID 54864734
2,6-dimethyl-3-[(3-methylphenyl)methylamino]phenol
CID 43741704
2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 107539980
2-fluoro-N-[(3-fluorophenyl)methyl]-5-methylaniline
CID 28879450
3-(2,4-difluoroanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 109019551
5-fluoro-N-[(3-methylphenyl)methyl]pyridin-2-amine
CID 61313338
3-[[(4-methyl-2-pyridinyl)amino]methyl]phenol
CID 82674382
3-[(3-methoxy-2,4-dimethylanilino)methyl]phenol
CID 43739022
2,5-difluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47155184
2-bromo-5-fluoro-N-[[3-(methoxymethyl)phenyl]methyl]aniline
CID 103826024
3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol
CID 114050770
2-methoxy-4-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865901

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol?
The IUPAC name of 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol (CID 118500241) is 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol.
What is the SMILES notation for 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol?
The canonical SMILES for 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol is Cc1cccc(CNc2cc(F)ccc2NCc2cccc(O)c2)c1.
What is the InChIKey of 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol?
The InChIKey is KQCPZUDWYYQKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-15-4-2-5-16(10-15)13-24-21-12-18(22)8-9-20(21)23-14-17-6-3-7-19(25)11-17/h2-12,23-25H,13-14H2,1H3.
What are the key properties of 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol?
3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol has a molecular weight of 336.41 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol is sourced from PubChem (CID 118500241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).