5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile

C12H15ClN2O — CID 114318568

IUPAC5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile
SMILESN#CCCCCOc1cccc(Cl)c1CN
InChIInChI=1S/C12H15ClN2O/c13-11-5-4-6-12(10(11)9-15)16-8-3-1-2-7-14/h4-6H,1-3,8-9,15H2
InChIKeyBFLACKCSGZFWOE-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.87
Rot. Bonds6

About 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile

5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile (PubChem CID 114318568) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile
PubChem CID114318568
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile
SMILESN#CCCCCOc1cccc(Cl)c1CN
InChIInChI=1S/C12H15ClN2O/c13-11-5-4-6-12(10(11)9-15)16-8-3-1-2-7-14/h4-6H,1-3,8-9,15H2
InChIKeyBFLACKCSGZFWOE-UHFFFAOYSA-N
XLogP2.87
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.87
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

5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 114320034
4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile
CID 114319867
[2-chloro-6-(2-methoxyethoxy)phenyl]methanamine
CID 28965931
[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 113276578
[2-chloro-6-(2-cyclopropylethoxy)phenyl]methanamine
CID 114318452
2-[2-(aminomethyl)-3-chlorophenoxy]-N,N-diethylethanamine
CID 62501610
[2-chloro-6-[(1-methylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 82866452
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
[2-chloro-6-(2-chlorophenoxy)phenyl]methanamine
CID 28966120
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]methanamine
CID 114318588
[2-chloro-6-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 114318333

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile?
The IUPAC name of 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile (CID 114318568) is 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile?
The canonical SMILES for 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile is N#CCCCCOc1cccc(Cl)c1CN.
What is the InChIKey of 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile?
The InChIKey is BFLACKCSGZFWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c13-11-5-4-6-12(10(11)9-15)16-8-3-1-2-7-14/h4-6H,1-3,8-9,15H2.
What are the key properties of 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile?
5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile has a molecular weight of 238.72 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile is sourced from PubChem (CID 114318568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).