2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride

C11H15ClN2O — CID 54593305

IUPAC2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
SMILESCCC(C#N)Oc1cccc(CN)c1.Cl
InChIInChI=1S/C11H14N2O.ClH/c1-2-10(8-13)14-11-5-3-4-9(6-11)7-12;/h3-6,10H,2,7,12H2,1H3;1H
InChIKeyJQCDUPPQOVMCIC-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.25
Rot. Bonds4

About 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride

2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride (PubChem CID 54593305) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
PubChem CID54593305
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
SMILESCCC(C#N)Oc1cccc(CN)c1.Cl
InChIInChI=1S/C11H14N2O.ClH/c1-2-10(8-13)14-11-5-3-4-9(6-11)7-12;/h3-6,10H,2,7,12H2,1H3;1H
InChIKeyJQCDUPPQOVMCIC-UHFFFAOYSA-N
XLogP2.25
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(aminomethyl)phenoxy]butanenitrile
CID 106485040
2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
CID 146086070
2-[3-(aminomethyl)phenoxy]butanamide
CID 55210264
3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133312523
2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile
CID 133471180
2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
CID 133312434
[3-(1,3-difluoropropan-2-yloxy)phenyl]methanamine
CID 58218153
3-[3-(aminomethyl)phenoxy]-3-phenylpropanenitrile
CID 106485258
2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
CID 133312428
2-(3,5-dimethoxyphenoxy)butanenitrile
CID 55207727
2-[3-[(4-bromo-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312469
[3-[(2-methylpropan-2-yl)oxy]phenyl]methanamine;hydrochloride
CID 126802306

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride?
The IUPAC name of 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride (CID 54593305) is 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride is CCC(C#N)Oc1cccc(CN)c1.Cl.
What is the InChIKey of 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride?
The InChIKey is JQCDUPPQOVMCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.ClH/c1-2-10(8-13)14-11-5-3-4-9(6-11)7-12;/h3-6,10H,2,7,12H2,1H3;1H.
What are the key properties of 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride?
2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride has a molecular weight of 226.71 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride is sourced from PubChem (CID 54593305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).