4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline

C13H18N2 — CID 71313195

IUPAC4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline
SMILES[2H]C([2H])([2H])N(CC#C)C(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H18N2/c1-4-9-15(3)11(2)10-12-5-7-13(14)8-6-12/h1,5-8,11H,9-10,14H2,2-3H3/i3D3
InChIKeyXXFSWRABMGXENS-HPRDVNIFSA-N
MW205.32 g/mol
LogP1.76
Rot. Bonds5

About 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline

4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline (PubChem CID 71313195) has the molecular formula C13H18N2 and a molecular weight of 205.32 g/mol. Its IUPAC name is 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline.

Molecular Properties

Compound Name4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline
PubChem CID71313195
Molecular FormulaC13H18N2
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline
SMILES[2H]C([2H])([2H])N(CC#C)C(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H18N2/c1-4-9-15(3)11(2)10-12-5-7-13(14)8-6-12/h1,5-8,11H,9-10,14H2,2-3H3/i3D3
InChIKeyXXFSWRABMGXENS-HPRDVNIFSA-N
XLogP1.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-fluorophenyl)-N-methyl-N-prop-2-ynylpropan-2-amine
CID 14771956
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
3-(4-azidophenyl)-1,1,1-trideuterio-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
CID 131699067
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
(2R)-2-deuterio-1-(2,3,4,5,6-pentadeuteriophenyl)-N-prop-2-ynyl-N-(trideuteriomethyl)propan-2-amine
CID 59568740
1-(4-aminophenyl)propane-2-sulfonamide
CID 66973712
bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
CID 159530490
4-[2-[bis(prop-2-enyl)amino]propyl]aniline
CID 82255975
1,1-dideuterio-N-[(2R)-1-phenylpropan-2-yl]-N-(trideuteriomethyl)prop-2-yn-1-amine;1,1-dideuterioprop-2-yn-1-ol;(2R)-1-phenyl-N-(trideuteriomethyl)propan-2-amine
CID 159451749
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]benzene-1,4-diol
CID 122179927
4-[2-[benzyl(ethyl)amino]propyl]aniline
CID 82255967
3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal
CID 58052644

Frequently Asked Questions

What is the IUPAC name of 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline?
The IUPAC name of 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline (CID 71313195) is 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline.
What is the SMILES notation for 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline?
The canonical SMILES for 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline is [2H]C([2H])([2H])N(CC#C)C(C)Cc1ccc(N)cc1.
What is the InChIKey of 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline?
The InChIKey is XXFSWRABMGXENS-HPRDVNIFSA-N. The full InChI is InChI=1S/C13H18N2/c1-4-9-15(3)11(2)10-12-5-7-13(14)8-6-12/h1,5-8,11H,9-10,14H2,2-3H3/i3D3.
What are the key properties of 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline?
4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline has a molecular weight of 205.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[prop-2-ynyl(trideuteriomethyl)amino]propyl]aniline is sourced from PubChem (CID 71313195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).