4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile

C17H17ClN2O — CID 115958311

IUPAC4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile
SMILESCC(N)Cc1cccc(Cl)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(20)9-15-3-2-4-16(18)17(15)21-11-14-7-5-13(10-19)6-8-14/h2-8,12H,9,11,20H2,1H3
InChIKeyMDCPGEIXTLVKOZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.68
Rot. Bonds5

About 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile

4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile (PubChem CID 115958311) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile
PubChem CID115958311
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile
SMILESCC(N)Cc1cccc(Cl)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(20)9-15-3-2-4-16(18)17(15)21-11-14-7-5-13(10-19)6-8-14/h2-8,12H,9,11,20H2,1H3
InChIKeyMDCPGEIXTLVKOZ-UHFFFAOYSA-N
XLogP3.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
CID 115958442
1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
CID 115958466
2-[1-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]cyclopropyl]acetonitrile
CID 112615677
1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615570
1-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 115958647
1-(3-chloro-2-heptoxyphenyl)propan-2-amine
CID 112615606
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
1-(3,5-dichloro-2-phenylmethoxyphenyl)propan-2-amine
CID 60907532
3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
CID 114321709
1-[3-chloro-2-(2-cyclopropylethoxy)phenyl]propan-2-amine
CID 112615652
1-[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]propan-2-amine
CID 63421756
1-(bromomethyl)-3-chloro-2-[(4-ethylphenyl)methoxy]benzene
CID 112613813

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile (CID 115958311) is 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile is CC(N)Cc1cccc(Cl)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile?
The InChIKey is MDCPGEIXTLVKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-12(20)9-15-3-2-4-16(18)17(15)21-11-14-7-5-13(10-19)6-8-14/h2-8,12H,9,11,20H2,1H3.
What are the key properties of 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile?
4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 115958311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).