bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride

C26H35ClN2 — CID 159530490

IUPACbis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
SMILESCl.[2H]C([2H])(C#C)N(C)[C@H](C)Cc1ccccc1.[2H]C([2H])(C#C)N(C)[C@H](C)Cc1ccccc1
InChIInChI=1S/2C13H17N.ClH/c2*1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h2*1,5-9,12H,10-11H2,2-3H3;1H/t2*12-;/m11./s1/i2*10D2;
InChIKeyAYCCDKUCIVIPJR-MFQGNZJRSA-N
MW415.06 g/mol
LogP4.79
Rot. Bonds8

About bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride

bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride (PubChem CID 159530490) has the molecular formula C26H35ClN2 and a molecular weight of 415.06 g/mol. Its IUPAC name is bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride.

Molecular Properties

Compound Namebis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
PubChem CID159530490
Molecular FormulaC26H35ClN2
Molecular Weight415.06 g/mol
Exact Mass414.27
IUPAC Namebis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
SMILESCl.[2H]C([2H])(C#C)N(C)[C@H](C)Cc1ccccc1.[2H]C([2H])(C#C)N(C)[C@H](C)Cc1ccccc1
InChIInChI=1S/2C13H17N.ClH/c2*1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h2*1,5-9,12H,10-11H2,2-3H3;1H/t2*12-;/m11./s1/i2*10D2;
InChIKeyAYCCDKUCIVIPJR-MFQGNZJRSA-N
XLogP4.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.06
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine
CID 57334118
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
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
N-benzyl-1-phenyl-N-(trideuteriomethyl)propan-2-amine;hydrochloride
CID 71313724
(2R)-N-bromo-N-methyl-1-phenylpropan-2-amine
CID 87517815
N-methyl-1-phenyl-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 158918700
N-(2-chloro-3-phenylpropyl)-1,1-dideuterio-N-methylprop-2-yn-1-amine;2-[1,1-dideuterioprop-2-ynyl(methyl)amino]-3-phenylpropan-1-ol
CID 162055633
N,N-dimethyl-1-phenylpropan-2-amine;iodomethane
CID 23619188
N-(3-chloropropyl)-N-methyl-1-phenylpropan-2-amine
CID 110174057
(2R)-N-bromo-N-chloro-1-phenylpropan-2-amine
CID 90999480

Frequently Asked Questions

What is the IUPAC name of bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride?
The IUPAC name of bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride (CID 159530490) is bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride.
What is the SMILES notation for bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride?
The canonical SMILES for bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride is Cl.[2H]C([2H])(C#C)N(C)[C@H](C)Cc1ccccc1.[2H]C([2H])(C#C)N(C)[C@H](C)Cc1ccccc1.
What is the InChIKey of bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride?
The InChIKey is AYCCDKUCIVIPJR-MFQGNZJRSA-N. The full InChI is InChI=1S/2C13H17N.ClH/c2*1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h2*1,5-9,12H,10-11H2,2-3H3;1H/t2*12-;/m11./s1/i2*10D2;.
What are the key properties of bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride?
bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride has a molecular weight of 415.06 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride is sourced from PubChem (CID 159530490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).