4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile

C14H18N2O2 — CID 169438752

IUPAC4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile
SMILES[2H]C([2H])([2H])N(CCCC(=O)c1ccc(C#N)cc1CO)C([2H])([2H])[2H]
InChIInChI=1S/C14H18N2O2/c1-16(2)7-3-4-14(18)13-6-5-11(9-15)8-12(13)10-17/h5-6,8,17H,3-4,7,10H2,1-2H3/i1D3,2D3
InChIKeyDJYBHBNFBVKAQJ-WFGJKAKNSA-N
MW252.35 g/mol
LogP1.58
Rot. Bonds8

About 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile

4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile (PubChem CID 169438752) has the molecular formula C14H18N2O2 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile
PubChem CID169438752
Molecular FormulaC14H18N2O2
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile
SMILES[2H]C([2H])([2H])N(CCCC(=O)c1ccc(C#N)cc1CO)C([2H])([2H])[2H]
InChIInChI=1S/C14H18N2O2/c1-16(2)7-3-4-14(18)13-6-5-11(9-15)8-12(13)10-17/h5-6,8,17H,3-4,7,10H2,1-2H3/i1D3,2D3
InChIKeyDJYBHBNFBVKAQJ-WFGJKAKNSA-N
XLogP1.58
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(dimethylamino)butanoyl]-3-(hydroxymethyl)benzonitrile
CID 121230749
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
CID 113372787
4-[4-(dimethylamino)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;fluorobenzene
CID 143923918
4-acetyl-3-(aminomethyl)benzonitrile
CID 118351931
4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
CID 91383759
4-(4-fluorobenzenecarboximidoyl)-3-(hydroxymethyl)benzonitrile
CID 142939310
3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride
CID 141311052
(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
CID 59518550
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile (CID 169438752) is 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile is [2H]C([2H])([2H])N(CCCC(=O)c1ccc(C#N)cc1CO)C([2H])([2H])[2H].
What is the InChIKey of 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is DJYBHBNFBVKAQJ-WFGJKAKNSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16(2)7-3-4-14(18)13-6-5-11(9-15)8-12(13)10-17/h5-6,8,17H,3-4,7,10H2,1-2H3/i1D3,2D3.
What are the key properties of 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile?
4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 252.35 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(trideuteriomethyl)amino]butanoyl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 169438752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).