4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol

C24H24BrN5O2 — CID 2867862

IUPAC4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol
SMILESCOc1cc(Br)cc(CN(C)C(c2ccccc2)c2nnnn2-c2ccccc2C)c1O
InChIInChI=1S/C24H24BrN5O2/c1-16-9-7-8-12-20(16)30-24(26-27-28-30)22(17-10-5-4-6-11-17)29(2)15-18-13-19(25)14-21(32-3)23(18)31/h4-14,22,31H,15H2,1-3H3
InChIKeyXNTGEAGDPOCNMQ-UHFFFAOYSA-N
MW494.39 g/mol
LogP4.67
Rot. Bonds7

About 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol

4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol (PubChem CID 2867862) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol
PubChem CID2867862
Molecular FormulaC24H24BrN5O2
Molecular Weight494.39 g/mol
Exact Mass493.11
IUPAC Name4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol
SMILESCOc1cc(Br)cc(CN(C)C(c2ccccc2)c2nnnn2-c2ccccc2C)c1O
InChIInChI=1S/C24H24BrN5O2/c1-16-9-7-8-12-20(16)30-24(26-27-28-30)22(17-10-5-4-6-11-17)29(2)15-18-13-19(25)14-21(32-3)23(18)31/h4-14,22,31H,15H2,1-3H3
InChIKeyXNTGEAGDPOCNMQ-UHFFFAOYSA-N
XLogP4.67
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[(4-fluorophenyl)methyl]-N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylmethanamine
CID 7463822
N-[(3-chlorophenyl)methyl]-N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylmethanamine
CID 2867833
N-[(3,4-difluorophenyl)methyl]-N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenylmethanamine
CID 2867852
(1R)-N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]-1-phenyl-N-(thiophen-2-ylmethyl)methanamine
CID 7463843
2-(dimethylamino)-N-methyl-N-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]acetamide
CID 46996075
N-methyl-N-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]-1H-pyrazole-5-carboxamide
CID 46999614
5-[(2-methoxyphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647181
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
N-methyl-1-[1-(2-methylphenyl)tetrazol-5-yl]ethanamine
CID 103084956
N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
1-[3-[[benzhydryl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 46630509
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7646433

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol (CID 2867862) is 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol is COc1cc(Br)cc(CN(C)C(c2ccccc2)c2nnnn2-c2ccccc2C)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol?
The InChIKey is XNTGEAGDPOCNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c1-16-9-7-8-12-20(16)30-24(26-27-28-30)22(17-10-5-4-6-11-17)29(2)15-18-13-19(25)14-21(32-3)23(18)31/h4-14,22,31H,15H2,1-3H3.
What are the key properties of 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol?
4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol has a molecular weight of 494.39 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[[methyl-[[1-(2-methylphenyl)tetrazol-5-yl]-phenylmethyl]amino]methyl]phenol is sourced from PubChem (CID 2867862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).