N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine

C20H22Cl2N4O — CID 124797378

IUPACN-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C20H22Cl2N4O/c1-27-12-6-11-23-13-19-20(15-7-3-2-4-8-15)25-26(24-19)14-16-17(21)9-5-10-18(16)22/h2-5,7-10,23H,6,11-14H2,1H3
InChIKeyVMBZZFPWUZMLOP-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.43
Rot. Bonds9

About N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine

N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine (PubChem CID 124797378) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine
PubChem CID124797378
Molecular FormulaC20H22Cl2N4O
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC NameN-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C20H22Cl2N4O/c1-27-12-6-11-23-13-19-20(15-7-3-2-4-8-15)25-26(24-19)14-16-17(21)9-5-10-18(16)22/h2-5,7-10,23H,6,11-14H2,1H3
InChIKeyVMBZZFPWUZMLOP-UHFFFAOYSA-N
XLogP4.43
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124825962
N-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]butan-1-amine
CID 124825154
2-methoxy-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817694
(2S)-1-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]propan-2-ol
CID 124826116
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
CID 124790090
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 124783157
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-2-amine
CID 124810179
N-[[2-[(2-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124823879
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
(2R)-2-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124822746
3-ethoxy-N-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124826120
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 124869146

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine (CID 124797378) is N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine is COCCCNCc1nn(Cc2c(Cl)cccc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine?
The InChIKey is VMBZZFPWUZMLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O/c1-27-12-6-11-23-13-19-20(15-7-3-2-4-8-15)25-26(24-19)14-16-17(21)9-5-10-18(16)22/h2-5,7-10,23H,6,11-14H2,1H3.
What are the key properties of N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine?
N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine has a molecular weight of 405.33 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,6-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 124797378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).