2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol

C23H40BrNO2 — CID 58819599

IUPAC2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol
SMILESCCCCCCCCC(Br)(CCCCCC)OCNc1cc(C)ccc1O
InChIInChI=1S/C23H40BrNO2/c1-4-6-8-10-11-13-17-23(24,16-12-9-7-5-2)27-19-25-21-18-20(3)14-15-22(21)26/h14-15,18,25-26H,4-13,16-17,19H2,1-3H3
InChIKeyNHMUUWSTHRRMCZ-UHFFFAOYSA-N
MW442.48 g/mol
LogP7.90
Rot. Bonds16

About 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol

2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol (PubChem CID 58819599) has the molecular formula C23H40BrNO2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol.

Molecular Properties

Compound Name2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol
PubChem CID58819599
Molecular FormulaC23H40BrNO2
Molecular Weight442.48 g/mol
Exact Mass441.22
IUPAC Name2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol
SMILESCCCCCCCCC(Br)(CCCCCC)OCNc1cc(C)ccc1O
InChIInChI=1S/C23H40BrNO2/c1-4-6-8-10-11-13-17-23(24,16-12-9-7-5-2)27-19-25-21-18-20(3)14-15-22(21)26/h14-15,18,25-26H,4-13,16-17,19H2,1-3H3
InChIKeyNHMUUWSTHRRMCZ-UHFFFAOYSA-N
XLogP7.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-tetradecoxyphenol
CID 19014152
2-(hexadecylamino)phenol
CID 154256819
2-(4-methylphenyl)octan-2-ol
CID 65144778
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
dibutyltin;2-[(2-hydroxycyclohexyl)amino]-4-methylphenol
CID 11503354
methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988
2-(butylamino)-4-methoxyphenol
CID 57058313
2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788
2-(2,5-dimethylphenyl)dodecan-2-amine
CID 63411602
2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol
CID 20818257
(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol?
The IUPAC name of 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol (CID 58819599) is 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol.
What is the SMILES notation for 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol?
The canonical SMILES for 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol is CCCCCCCCC(Br)(CCCCCC)OCNc1cc(C)ccc1O.
What is the InChIKey of 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol?
The InChIKey is NHMUUWSTHRRMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40BrNO2/c1-4-6-8-10-11-13-17-23(24,16-12-9-7-5-2)27-19-25-21-18-20(3)14-15-22(21)26/h14-15,18,25-26H,4-13,16-17,19H2,1-3H3.
What are the key properties of 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol?
2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol has a molecular weight of 442.48 g/mol, XLogP of 7.90, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromopentadecan-7-yloxymethylamino)-4-methylphenol is sourced from PubChem (CID 58819599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).