4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile

C15H21ClN2O2 — CID 60907678

IUPAC4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
SMILESCCC(N)Cc1cc(Cl)c(OCCCC#N)c(OC)c1
InChIInChI=1S/C15H21ClN2O2/c1-3-12(18)8-11-9-13(16)15(14(10-11)19-2)20-7-5-4-6-17/h9-10,12H,3-5,7-8,18H2,1-2H3
InChIKeyNRTWVOSGEMGEBL-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.31
Rot. Bonds8

About 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile

4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile (PubChem CID 60907678) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
PubChem CID60907678
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
SMILESCCC(N)Cc1cc(Cl)c(OCCCC#N)c(OC)c1
InChIInChI=1S/C15H21ClN2O2/c1-3-12(18)8-11-9-13(16)15(14(10-11)19-2)20-7-5-4-6-17/h9-10,12H,3-5,7-8,18H2,1-2H3
InChIKeyNRTWVOSGEMGEBL-UHFFFAOYSA-N
XLogP3.31
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 54930832
1-(4-but-2-ynoxy-3-chloro-5-methoxyphenyl)butan-2-amine
CID 62311791
5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966217
4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
CID 54930345
4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
CID 54929145
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
1-(4-ethoxy-3,5-dimethoxyphenyl)butan-2-amine
CID 60907779
1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
CID 60907302
1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
CID 60906618
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile
CID 54930389
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile (CID 60907678) is 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile is CCC(N)Cc1cc(Cl)c(OCCCC#N)c(OC)c1.
What is the InChIKey of 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile?
The InChIKey is NRTWVOSGEMGEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-3-12(18)8-11-9-13(16)15(14(10-11)19-2)20-7-5-4-6-17/h9-10,12H,3-5,7-8,18H2,1-2H3.
What are the key properties of 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile?
4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile has a molecular weight of 296.80 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 60907678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).