2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile

C15H18N2O — CID 114160914

IUPAC2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
SMILESC#CC(CCC)NCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N2O/c1-3-6-14(4-2)17-12-13-7-5-8-15(11-13)18-10-9-16/h2,5,7-8,11,14,17H,3,6,10,12H2,1H3
InChIKeyUZHBPUJCLZRKOB-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.48
Rot. Bonds7

About 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile

2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 114160914) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
PubChem CID114160914
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
SMILESC#CC(CCC)NCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N2O/c1-3-6-14(4-2)17-12-13-7-5-8-15(11-13)18-10-9-16/h2,5,7-8,11,14,17H,3,6,10,12H2,1H3
InChIKeyUZHBPUJCLZRKOB-UHFFFAOYSA-N
XLogP2.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.48
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

N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
CID 114160786
N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine
CID 114160795
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
3-[(3-propoxyphenyl)methylamino]pentanenitrile
CID 62646062
2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81363735
2-[3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81352016
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile (CID 114160914) is 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile is C#CC(CCC)NCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is UZHBPUJCLZRKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-3-6-14(4-2)17-12-13-7-5-8-15(11-13)18-10-9-16/h2,5,7-8,11,14,17H,3,6,10,12H2,1H3.
What are the key properties of 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile?
2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 114160914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).