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

C26H33ClN2O — CID 162055633

IUPACN-(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
SMILES[2H]C([2H])(C#C)N(C)C(CO)Cc1ccccc1.[2H]C([2H])(C#C)N(C)CC(Cl)Cc1ccccc1
InChIInChI=1S/C13H16ClN.C13H17NO/c1-3-9-15(2)11-13(14)10-12-7-5-4-6-8-12;1-3-9-14(2)13(11-15)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3;1,4-8,13,15H,9-11H2,2H3/i2*9D2
InChIKeyYZDGMHZRJQLSSE-NKSORAOPSA-N
MW429.04 g/mol
LogP3.56
Rot. Bonds10

About 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

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 (PubChem CID 162055633) has the molecular formula C26H33ClN2O and a molecular weight of 429.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID162055633
Molecular FormulaC26H33ClN2O
Molecular Weight429.04 g/mol
Exact Mass428.25
IUPAC NameN-(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
SMILES[2H]C([2H])(C#C)N(C)C(CO)Cc1ccccc1.[2H]C([2H])(C#C)N(C)CC(Cl)Cc1ccccc1
InChIInChI=1S/C13H16ClN.C13H17NO/c1-3-9-15(2)11-13(14)10-12-7-5-4-6-8-12;1-3-9-14(2)13(11-15)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3;1,4-8,13,15H,9-11H2,2H3/i2*9D2
InChIKeyYZDGMHZRJQLSSE-NKSORAOPSA-N
XLogP3.56
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.04
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-chloro-3-phenylpropyl]-1,1-dideuterio-N-methylprop-2-yn-1-amine;1,1-dideuterio-N-[(2S)-1-(18F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine;1,1-dideuterio-N-[(2R)-2-(18F)fluoro-3-phenylpropyl]-N-methylprop-2-yn-1-amine
CID 161135171
1,1-dideuterio-N-[(2S)-1-(19F)fluoro-3-phenylpropan-2-yl]-N-methylprop-2-yn-1-amine
CID 57334118
bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
CID 159530490
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
(2R)-2-(dipropylamino)-3-phenylpropan-1-ol
CID 107861512
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-N-methyl-2-phenylacetamide
CID 2106709
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide
CID 102238133
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(C#C)N(C)C(CO)Cc1ccccc1.[2H]C([2H])(C#C)N(C)CC(Cl)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YZDGMHZRJQLSSE-NKSORAOPSA-N. The full InChI is InChI=1S/C13H16ClN.C13H17NO/c1-3-9-15(2)11-13(14)10-12-7-5-4-6-8-12;1-3-9-14(2)13(11-15)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3;1,4-8,13,15H,9-11H2,2H3/i2*9D2.
What are the key properties of 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?
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 has a molecular weight of 429.04 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162055633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).