4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile

C14H18Cl2N2O — CID 54929145

IUPAC4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
SMILESCCC(N)Cc1cc(Cl)cc(Cl)c1OCCCC#N
InChIInChI=1S/C14H18Cl2N2O/c1-2-12(18)8-10-7-11(15)9-13(16)14(10)19-6-4-3-5-17/h7,9,12H,2-4,6,8,18H2,1H3
InChIKeyHWDPJSDXVFTNNH-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.96
Rot. Bonds7

About 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile

4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile (PubChem CID 54929145) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
PubChem CID54929145
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
SMILESCCC(N)Cc1cc(Cl)cc(Cl)c1OCCCC#N
InChIInChI=1S/C14H18Cl2N2O/c1-2-12(18)8-10-7-11(15)9-13(16)14(10)19-6-4-3-5-17/h7,9,12H,2-4,6,8,18H2,1H3
InChIKeyHWDPJSDXVFTNNH-UHFFFAOYSA-N
XLogP3.96
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile 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-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile
CID 60888481
1-[3,5-dichloro-2-(methoxymethoxy)phenyl]butan-2-amine
CID 65364695
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 60907678
4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
CID 54930345
6-(3,5-dichloro-2-propoxyphenyl)hexan-3-amine
CID 83941333
1-[3,5-dichloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 60907800
1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine
CID 63421710
2-[2-(2-aminobutyl)-4,6-dichlorophenoxy]-N-propan-2-ylacetamide
CID 60907916
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137
1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
CID 114526354
1-[2-(2-butoxyethoxy)-3,5-dichlorophenyl]propan-2-amine
CID 61483531

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile?
The IUPAC name of 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile (CID 54929145) is 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile.
What is the SMILES notation for 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile?
The canonical SMILES for 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile is CCC(N)Cc1cc(Cl)cc(Cl)c1OCCCC#N.
What is the InChIKey of 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile?
The InChIKey is HWDPJSDXVFTNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-2-12(18)8-10-7-11(15)9-13(16)14(10)19-6-4-3-5-17/h7,9,12H,2-4,6,8,18H2,1H3.
What are the key properties of 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile?
4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile has a molecular weight of 301.22 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile is sourced from PubChem (CID 54929145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).