N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

C21H25BrN4O — CID 167942623

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2cccc3nnn(C)c23)CC2CCCO2)c(Br)c1
InChIInChI=1S/C21H25BrN4O/c1-15-8-9-16(19(22)11-15)12-26(14-18-6-4-10-27-18)13-17-5-3-7-20-21(17)25(2)24-23-20/h3,5,7-9,11,18H,4,6,10,12-14H2,1-2H3
InChIKeyZBITXHUVZZNDSX-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.22
Rot. Bonds6

About N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 167942623) has the molecular formula C21H25BrN4O and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID167942623
Molecular FormulaC21H25BrN4O
Molecular Weight429.36 g/mol
Exact Mass428.12
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2cccc3nnn(C)c23)CC2CCCO2)c(Br)c1
InChIInChI=1S/C21H25BrN4O/c1-15-8-9-16(19(22)11-15)12-26(14-18-6-4-10-27-18)13-17-5-3-7-20-21(17)25(2)24-23-20/h3,5,7-9,11,18H,4,6,10,12-14H2,1-2H3
InChIKeyZBITXHUVZZNDSX-UHFFFAOYSA-N
XLogP4.22
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383410
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383445
N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167895372
N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383461
N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine
CID 166383497
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383462
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762
3-[[(1-tert-butyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170561
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170587
3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3213027
N'-[(2-methylphenyl)methyl]-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 112501596

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 167942623) is N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(CN(Cc2cccc3nnn(C)c23)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is ZBITXHUVZZNDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O/c1-15-8-9-16(19(22)11-15)12-26(14-18-6-4-10-27-18)13-17-5-3-7-20-21(17)25(2)24-23-20/h3,5,7-9,11,18H,4,6,10,12-14H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 429.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 167942623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).