4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile

C17H13ClN2O — CID 102669461

IUPAC4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(C#CCN)cc2)c(Cl)c1
InChIInChI=1S/C17H13ClN2O/c18-17-10-14(11-20)3-6-15(17)12-21-16-7-4-13(5-8-16)2-1-9-19/h3-8,10H,9,12,19H2
InChIKeyGXAUKPCIASUIHW-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.10
Rot. Bonds3

About 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile

4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102669461) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102669461
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(C#CCN)cc2)c(Cl)c1
InChIInChI=1S/C17H13ClN2O/c18-17-10-14(11-20)3-6-15(17)12-21-16-7-4-13(5-8-16)2-1-9-19/h3-8,10H,9,12,19H2
InChIKeyGXAUKPCIASUIHW-UHFFFAOYSA-N
XLogP3.10
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663661
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663702
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 102665908
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
CID 106868940
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
CID 102665903

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile (CID 102669461) is 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile is N#Cc1ccc(COc2ccc(C#CCN)cc2)c(Cl)c1.
What is the InChIKey of 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is GXAUKPCIASUIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-17-10-14(11-20)3-6-15(17)12-21-16-7-4-13(5-8-16)2-1-9-19/h3-8,10H,9,12,19H2.
What are the key properties of 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile?
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102669461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).