[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide

C18H25BrNO5P — CID 162316368

IUPAC[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
SMILESBr.Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(N(C)C)c1
InChIInChI=1S/C18H24NO5P.BrH/c1-12-7-15(24-11-25(21,22)23)8-13(2)16(12)9-14-5-6-18(20)17(10-14)19(3)4;/h5-8,10,20H,9,11H2,1-4H3,(H2,21,22,23);1H
InChIKeyFNJBMTILQPUZQP-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.76
Rot. Bonds6

About [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide

[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide (PubChem CID 162316368) has the molecular formula C18H25BrNO5P and a molecular weight of 446.28 g/mol. Its IUPAC name is [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide.

Molecular Properties

Compound Name[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
PubChem CID162316368
Molecular FormulaC18H25BrNO5P
Molecular Weight446.28 g/mol
Exact Mass445.07
IUPAC Name[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
SMILESBr.Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(N(C)C)c1
InChIInChI=1S/C18H24NO5P.BrH/c1-12-7-15(24-11-25(21,22)23)8-13(2)16(12)9-14-5-6-18(20)17(10-14)19(3)4;/h5-8,10,20H,9,11H2,1-4H3,(H2,21,22,23);1H
InChIKeyFNJBMTILQPUZQP-UHFFFAOYSA-N
XLogP3.76
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide 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-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340260
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
[5-[[4-[[dihydroxy(methylidene)-λ5-phosphanyl]methoxy]-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]-phenylmethanone
CID 129060862
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
CID 91269347
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 139430524

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide?
The IUPAC name of [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide (CID 162316368) is [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide.
What is the SMILES notation for [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide?
The canonical SMILES for [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide is Br.Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(N(C)C)c1.
What is the InChIKey of [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide?
The InChIKey is FNJBMTILQPUZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO5P.BrH/c1-12-7-15(24-11-25(21,22)23)8-13(2)16(12)9-14-5-6-18(20)17(10-14)19(3)4;/h5-8,10,20H,9,11H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide?
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide has a molecular weight of 446.28 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide is sourced from PubChem (CID 162316368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).