1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride

C14H26Cl2N2O — CID 21153102

IUPAC1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride
SMILESCl.Cl.O.[2H]C([2H])(N)C(C)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C14H22N2.2ClH.H2O/c1-12(11-15)13-5-7-14(8-6-13)16-9-3-2-4-10-16;;;/h5-8,12H,2-4,9-11,15H2,1H3;2*1H;1H2/i11D2;;;
InChIKeyADSCOJHDIJWGJI-ZZOBSCKSSA-N
MW311.29 g/mol
LogP2.76
Rot. Bonds3

About 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride

1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride (PubChem CID 21153102) has the molecular formula C14H26Cl2N2O and a molecular weight of 311.29 g/mol. Its IUPAC name is 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride.

Molecular Properties

Compound Name1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride
PubChem CID21153102
Molecular FormulaC14H26Cl2N2O
Molecular Weight311.29 g/mol
Exact Mass310.15
IUPAC Name1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride
SMILESCl.Cl.O.[2H]C([2H])(N)C(C)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C14H22N2.2ClH.H2O/c1-12(11-15)13-5-7-14(8-6-13)16-9-3-2-4-10-16;;;/h5-8,12H,2-4,9-11,15H2,1H3;2*1H;1H2/i11D2;;;
InChIKeyADSCOJHDIJWGJI-ZZOBSCKSSA-N
XLogP2.76
TPSA60.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azepan-1-yl)phenyl]ethanamine
CID 43188750
(1S)-1-(4-piperidin-1-ylphenyl)ethanol
CID 10104408
(1R)-1-(4-piperidin-1-ylphenyl)propan-1-amine
CID 103694418
1-(4-pentan-3-ylphenyl)piperidine
CID 170127380
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
2-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 117047484
1-(4-pentan-3-ylphenyl)pyrrolidine
CID 168513845
(2R)-2-amino-2-(4-pyrrolidin-1-ylphenyl)ethanol;hydrochloride
CID 171236557
N-methyl-1-(4-pyrrolidin-1-ylphenyl)ethanamine
CID 43283919
(1S,2R)-1-amino-3-methyl-1-(4-pyrrolidin-1-ylphenyl)butan-2-ol
CID 171272024
N-ethyl-1-(4-pyrrolidin-1-ylphenyl)ethanamine
CID 43283918
3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 170829272

Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride?
The IUPAC name of 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride (CID 21153102) is 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride.
What is the SMILES notation for 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride?
The canonical SMILES for 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride is Cl.Cl.O.[2H]C([2H])(N)C(C)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride?
The InChIKey is ADSCOJHDIJWGJI-ZZOBSCKSSA-N. The full InChI is InChI=1S/C14H22N2.2ClH.H2O/c1-12(11-15)13-5-7-14(8-6-13)16-9-3-2-4-10-16;;;/h5-8,12H,2-4,9-11,15H2,1H3;2*1H;1H2/i11D2;;;.
What are the key properties of 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride?
1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride has a molecular weight of 311.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-2-(4-piperidin-1-ylphenyl)propan-1-amine;hydrate;dihydrochloride is sourced from PubChem (CID 21153102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).