N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine

C25H28N4O — CID 164857089

IUPACN-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCNCc2ccccc2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C25H28N4O/c1-20-16-21(10-7-14-26-17-22-8-3-2-4-9-22)12-13-24(20)25-19-29(28-27-25)18-23-11-5-6-15-30-23/h2-4,8-9,12-13,16,19,23,26H,5-6,11,14-15,17-18H2,1H3/t23-/m1/s1
InChIKeyRJEYVLXWQFKGLF-HSZRJFAPSA-N
MW400.53 g/mol
LogP3.96
Rot. Bonds6

About N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine

N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine (PubChem CID 164857089) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
PubChem CID164857089
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine
SMILESCc1cc(C#CCNCc2ccccc2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C25H28N4O/c1-20-16-21(10-7-14-26-17-22-8-3-2-4-9-22)12-13-24(20)25-19-29(28-27-25)18-23-11-5-6-15-30-23/h2-4,8-9,12-13,16,19,23,26H,5-6,11,14-15,17-18H2,1H3/t23-/m1/s1
InChIKeyRJEYVLXWQFKGLF-HSZRJFAPSA-N
XLogP3.96
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[3-methyl-4-[1-(oxan-2-ylmethyl)triazol-4-yl]phenyl]prop-2-ynyl methanesulfonate
CID 164858406
tert-butyl N-[3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-ynyl]carbamate
CID 164857042
5-(3-anilinoprop-1-ynyl)-N,N-dimethyl-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]aniline
CID 164856997
5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
CID 164857153
N-benzyl-3-[4-methyl-3-[3-methyl-1-[[(2R)-oxan-2-yl]methyl]-2H-triazol-4-yl]phenyl]prop-2-yn-1-amine;molecular hydrogen
CID 164857809
2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]-5-(2-phenylethynyl)pyridine
CID 164856878
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
N,2-dimethyl-1-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenoxy]propan-2-amine
CID 164857817
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
N-[[1-(oxan-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66194671

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine?
The IUPAC name of N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine (CID 164857089) is N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine is Cc1cc(C#CCNCc2ccccc2)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine?
The InChIKey is RJEYVLXWQFKGLF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28N4O/c1-20-16-21(10-7-14-26-17-22-8-3-2-4-9-22)12-13-24(20)25-19-29(28-27-25)18-23-11-5-6-15-30-23/h2-4,8-9,12-13,16,19,23,26H,5-6,11,14-15,17-18H2,1H3/t23-/m1/s1.
What are the key properties of N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine?
N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine has a molecular weight of 400.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 164857089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).