2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine

C17H18N2 — CID 63997325

IUPAC2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)(C)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C17H18N2/c1-4-17(2,3)19-16(14-8-6-5-7-9-14)15-10-12-18-13-11-15/h1,5-13,16,19H,2-3H3
InChIKeyIFVHNONHZFFIQC-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.17
Rot. Bonds4

About 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine

2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine (PubChem CID 63997325) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound Name2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine
PubChem CID63997325
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)(C)NC(c1ccccc1)c1ccncc1
InChIInChI=1S/C17H18N2/c1-4-17(2,3)19-16(14-8-6-5-7-9-14)15-10-12-18-13-11-15/h1,5-13,16,19H,2-3H3
InChIKeyIFVHNONHZFFIQC-UHFFFAOYSA-N
XLogP3.17
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid
CID 103252062
3,3-dimethyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
CID 60697579
2,2-dimethyl-3-[[phenyl(pyridin-4-yl)methyl]amino]propanoic acid
CID 79621337
4-benzhydrylpyridine;ethane
CID 90843990
2-methyl-N-[(R)-phenyl(pyridin-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide
CID 125155588
1-phenyl-N-[(1R)-1-pyridin-4-ylethyl]ethanamine
CID 81405685
4-(1,2-diphenyl-2-pyridin-4-ylethyl)pyridine
CID 12691374
4-methyl-N-[(R)-phenyl(pyridin-4-yl)methyl]aniline
CID 762865
2-methyl-N-[(1-methylimidazol-2-yl)-thiophen-2-ylmethyl]but-3-yn-2-amine
CID 63999346
1-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 43608190
1-methyl-3-[phenyl(pyridin-4-yl)methyl]urea;hydrochloride
CID 24847582
(2R)-1-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 113357070

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine?
The IUPAC name of 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine (CID 63997325) is 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine is C#CC(C)(C)NC(c1ccccc1)c1ccncc1.
What is the InChIKey of 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine?
The InChIKey is IFVHNONHZFFIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-4-17(2,3)19-16(14-8-6-5-7-9-14)15-10-12-18-13-11-15/h1,5-13,16,19H,2-3H3.
What are the key properties of 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine?
2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine has a molecular weight of 250.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 63997325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).