2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol

C25H36ClNO3 — CID 20818257

IUPAC2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol
SMILESCCCCCCCCCCCCOc1ccc(O)c(NCOc2ccccc2Cl)c1
InChIInChI=1S/C25H36ClNO3/c1-2-3-4-5-6-7-8-9-10-13-18-29-21-16-17-24(28)23(19-21)27-20-30-25-15-12-11-14-22(25)26/h11-12,14-17,19,27-28H,2-10,13,18,20H2,1H3
InChIKeyGJANZDWJWGMEAK-UHFFFAOYSA-N
MW434.02 g/mol
LogP7.79
Rot. Bonds16

About 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol

2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol (PubChem CID 20818257) has the molecular formula C25H36ClNO3 and a molecular weight of 434.02 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol
PubChem CID20818257
Molecular FormulaC25H36ClNO3
Molecular Weight434.02 g/mol
Exact Mass433.24
IUPAC Name2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol
SMILESCCCCCCCCCCCCOc1ccc(O)c(NCOc2ccccc2Cl)c1
InChIInChI=1S/C25H36ClNO3/c1-2-3-4-5-6-7-8-9-10-13-18-29-21-16-17-24(28)23(19-21)27-20-30-25-15-12-11-14-22(25)26/h11-12,14-17,19,27-28H,2-10,13,18,20H2,1H3
InChIKeyGJANZDWJWGMEAK-UHFFFAOYSA-N
XLogP7.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.02
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
CID 54801671
4-hexoxybenzene-1,2-diol
CID 23459322
3-dodecoxyphenol
CID 15719132
2-(2,3-dichloroanilino)-N-(4-hexoxyphenyl)acetamide
CID 54815954
N-butyl-5-(2-chlorophenoxy)pentan-1-amine
CID 2247459
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
2-tridecoxyphenol
CID 67178320
1,3-dihexadecoxybenzene
CID 12686834
N-(2,3-dichlorophenyl)-2-(3-hexoxyphenoxy)acetamide
CID 4733346
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
5-hexadecoxy-2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide
CID 20557169
4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol?
The IUPAC name of 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol (CID 20818257) is 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol.
What is the SMILES notation for 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol?
The canonical SMILES for 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol is CCCCCCCCCCCCOc1ccc(O)c(NCOc2ccccc2Cl)c1.
What is the InChIKey of 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol?
The InChIKey is GJANZDWJWGMEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO3/c1-2-3-4-5-6-7-8-9-10-13-18-29-21-16-17-24(28)23(19-21)27-20-30-25-15-12-11-14-22(25)26/h11-12,14-17,19,27-28H,2-10,13,18,20H2,1H3.
What are the key properties of 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol?
2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol has a molecular weight of 434.02 g/mol, XLogP of 7.79, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol is sourced from PubChem (CID 20818257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).