4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride

C16H25ClN2O — CID 70383786

IUPAC4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride
SMILESCC(CCc1ccc(OCCCC#N)cc1)N(C)C.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-14(18(2)3)6-7-15-8-10-16(11-9-15)19-13-5-4-12-17;/h8-11,14H,4-7,13H2,1-3H3;1H
InChIKeyAYTUSKZTJOVIGS-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.67
Rot. Bonds8

About 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride

4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride (PubChem CID 70383786) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride
PubChem CID70383786
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride
SMILESCC(CCc1ccc(OCCCC#N)cc1)N(C)C.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-14(18(2)3)6-7-15-8-10-16(11-9-15)19-13-5-4-12-17;/h8-11,14H,4-7,13H2,1-3H3;1H
InChIKeyAYTUSKZTJOVIGS-UHFFFAOYSA-N
XLogP3.67
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride 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

4-[4-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylbutan-2-amine;dihydrochloride
CID 19885274
N,N-dimethyl-4-[4-(3-methylbutoxy)phenyl]butan-2-amine
CID 19885290
4-[4-(2-cyclohexylethoxy)phenyl]-N,N-dimethylbutan-2-amine;hydrochloride
CID 19885108
N,N-dimethyl-4-(4-phenylmethoxyphenyl)butan-2-amine
CID 19885180
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
4-(4-butoxyphenyl)-N-propan-2-ylbutan-2-amine;hydrochloride
CID 19885187
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
4-(4-pent-4-ynoxyphenyl)butan-2-ol
CID 113343854
3-[4-(2-methoxyethoxy)phenyl]propanenitrile
CID 98014003
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride?
The IUPAC name of 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride (CID 70383786) is 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride.
What is the SMILES notation for 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride?
The canonical SMILES for 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride is CC(CCc1ccc(OCCCC#N)cc1)N(C)C.Cl.
What is the InChIKey of 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride?
The InChIKey is AYTUSKZTJOVIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-14(18(2)3)6-7-15-8-10-16(11-9-15)19-13-5-4-12-17;/h8-11,14H,4-7,13H2,1-3H3;1H.
What are the key properties of 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride?
4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride has a molecular weight of 296.84 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride is sourced from PubChem (CID 70383786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).