(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride

C13H18ClNO — CID 139024345

IUPAC(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride
SMILESC#CC[N+](C)([O-])[C@H](C)Cc1ccccc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-,14?;/m1./s1
InChIKeyLDBABUYKMMYGDD-UYUUDJTFSA-N
MW239.75 g/mol
LogP2.62
Rot. Bonds4

About (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride

(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride (PubChem CID 139024345) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride
PubChem CID139024345
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride
SMILESC#CC[N+](C)([O-])[C@H](C)Cc1ccccc1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-,14?;/m1./s1
InChIKeyLDBABUYKMMYGDD-UYUUDJTFSA-N
XLogP2.62
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide
CID 88559784
(1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium
CID 154502644
dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide
CID 88698324
methyl-[(2R)-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 25058167
bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
CID 159530490
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
2-(1-phenylpropan-2-ylsulfanyl)propylbenzene
CID 54020094
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
N-(1,3-diphenylpropan-2-yl)pent-4-yn-2-amine
CID 104716082
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
2-benzyl-3-methyl-1,4-diphenylbutan-2-amine;hydrochloride
CID 173157536

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride?
The IUPAC name of (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride (CID 139024345) is (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride.
What is the SMILES notation for (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride?
The canonical SMILES for (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride is C#CC[N+](C)([O-])[C@H](C)Cc1ccccc1.Cl.
What is the InChIKey of (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride?
The InChIKey is LDBABUYKMMYGDD-UYUUDJTFSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-,14?;/m1./s1.
What are the key properties of (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride?
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride has a molecular weight of 239.75 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride is sourced from PubChem (CID 139024345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).