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

C11H12Cl2N2O — CID 60888481

IUPAC4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile
SMILESN#CCCCOc1c(Cl)cc(Cl)cc1CN
InChIInChI=1S/C11H12Cl2N2O/c12-9-5-8(7-15)11(10(13)6-9)16-4-2-1-3-14/h5-6H,1-2,4,7,15H2
InChIKeyXRFCELCZIIZINT-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.13
Rot. Bonds5

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

4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile (PubChem CID 60888481) has the molecular formula C11H12Cl2N2O and a molecular weight of 259.14 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile
PubChem CID60888481
Molecular FormulaC11H12Cl2N2O
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile
SMILESN#CCCCOc1c(Cl)cc(Cl)cc1CN
InChIInChI=1S/C11H12Cl2N2O/c12-9-5-8(7-15)11(10(13)6-9)16-4-2-1-3-14/h5-6H,1-2,4,7,15H2
InChIKeyXRFCELCZIIZINT-UHFFFAOYSA-N
XLogP3.13
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
CID 54929145
(3,5-dichloro-2-octoxyphenyl)methanamine
CID 43515616
[3,5-dichloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
CID 103409014
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137
4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663661
4-[2-(aminomethyl)-4,6-dichlorophenoxy]-N-methylbutanamide
CID 63891161
[3,5-dichloro-2-(2-methylbutoxy)phenyl]methanamine
CID 62104008
[3,5-dichloro-2-(2-cyclohexylethoxy)phenyl]methanamine
CID 54793716
3-(2,4,6-trichlorophenoxy)propan-1-amine
CID 10060902
[3,5-dichloro-2-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 60890014
2-[3,5-dichloro-2-(3-fluoropropoxy)phenyl]ethanamine
CID 81114613
[2-[2-(3-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methanamine
CID 63499735

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile?
The IUPAC name of 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile (CID 60888481) is 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile?
The canonical SMILES for 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile is N#CCCCOc1c(Cl)cc(Cl)cc1CN.
What is the InChIKey of 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile?
The InChIKey is XRFCELCZIIZINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O/c12-9-5-8(7-15)11(10(13)6-9)16-4-2-1-3-14/h5-6H,1-2,4,7,15H2.
What are the key properties of 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile?
4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile has a molecular weight of 259.14 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4,6-dichlorophenoxy]butanenitrile is sourced from PubChem (CID 60888481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).