4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile

C18H20N2O — CID 115995713

IUPAC4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCCC(N)c1ccccc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C18H20N2O/c1-4-16(20)15-7-5-6-8-17(15)21-18-12(2)9-14(11-19)10-13(18)3/h5-10,16H,4,20H2,1-3H3
InChIKeyRBCIFLHWZOCOEQ-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.38
Rot. Bonds4

About 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile

4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile (PubChem CID 115995713) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile
PubChem CID115995713
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCCC(N)c1ccccc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C18H20N2O/c1-4-16(20)15-7-5-6-8-17(15)21-18-12(2)9-14(11-19)10-13(18)3/h5-10,16H,4,20H2,1-3H3
InChIKeyRBCIFLHWZOCOEQ-UHFFFAOYSA-N
XLogP4.38
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chloro-2,6-dimethylphenoxy)phenyl]propan-1-amine
CID 115995513
3-[2-[(1S)-1-aminopropyl]phenoxy]benzonitrile
CID 103959200
4-[2-(1-aminopropyl)phenoxy]-3-fluorobenzonitrile
CID 107665508
1-[2-(2-methylphenoxy)phenyl]propan-1-amine
CID 112678413
1-[2-(2,6-dimethoxyphenoxy)phenyl]propan-1-amine
CID 115995509
(1S)-1-[2-(3,4-dimethylphenoxy)phenyl]propan-1-amine
CID 103959252
1-[2-(3,4-dimethylphenoxy)phenyl]propan-1-amine
CID 112678409
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
1-[2-(4-chloro-3,5-dimethylphenoxy)phenyl]propan-1-amine
CID 115995621
(1S)-1-[2-(2,3,5-trimethylphenoxy)phenyl]propan-1-amine
CID 103959280
4-[[6-(1-aminopropyl)-3-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 115940162
(1R)-1-[2-(2-fluoro-3-methylphenoxy)phenyl]propan-1-amine
CID 107658799

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile (CID 115995713) is 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile is CCC(N)c1ccccc1Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile?
The InChIKey is RBCIFLHWZOCOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-4-16(20)15-7-5-6-8-17(15)21-18-12(2)9-14(11-19)10-13(18)3/h5-10,16H,4,20H2,1-3H3.
What are the key properties of 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile?
4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminopropyl)phenoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 115995713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).