2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol

C16H18ClNO3 — CID 63323505

IUPAC2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol
SMILESCOc1cc(OC)c(NCc2cc(C)ccc2O)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-10-4-5-14(19)11(6-10)9-18-13-7-12(17)15(20-2)8-16(13)21-3/h4-8,18-19H,9H2,1-3H3
InChIKeyLLBRUANUYRNAPQ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.98
Rot. Bonds5

About 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol

2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol (PubChem CID 63323505) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol
PubChem CID63323505
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol
SMILESCOc1cc(OC)c(NCc2cc(C)ccc2O)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-10-4-5-14(19)11(6-10)9-18-13-7-12(17)15(20-2)8-16(13)21-3/h4-8,18-19H,9H2,1-3H3
InChIKeyLLBRUANUYRNAPQ-UHFFFAOYSA-N
XLogP3.98
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.98
H-Bond Donors ≤ 52
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-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
CID 63743460
[4-[(5-chloro-2,4-dimethoxyanilino)methyl]phenyl]methanol
CID 110006437
2-chloro-4-[(2-methoxy-5-methylphenyl)methylamino]phenol
CID 107677911
2,5-dichloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-methylaniline
CID 104726123
N-[(2,4-dichlorophenyl)methyl]-2-methoxy-4-methylaniline
CID 63451269
2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol
CID 167564894
2-[(2-chloro-5-methylanilino)methyl]-6-methoxyphenol
CID 103880785
5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115742755
2-[(2-ethoxyanilino)methyl]-4-methylphenol
CID 63323369
2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
CID 115950931
1-chloro-2-methoxy-4-methylbenzene;2-chloro-5-methylphenol
CID 68820017
5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2,4-dimethoxyaniline
CID 62344876

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol?
The IUPAC name of 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol (CID 63323505) is 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol is COc1cc(OC)c(NCc2cc(C)ccc2O)cc1Cl.
What is the InChIKey of 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol?
The InChIKey is LLBRUANUYRNAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10-4-5-14(19)11(6-10)9-18-13-7-12(17)15(20-2)8-16(13)21-3/h4-8,18-19H,9H2,1-3H3.
What are the key properties of 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol?
2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol has a molecular weight of 307.78 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol is sourced from PubChem (CID 63323505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).