3-(1-phenylethylamino)hex-5-ynenitrile

C14H16N2 — CID 87356844

IUPAC3-(1-phenylethylamino)hex-5-ynenitrile
SMILESC#CCC(CC#N)NC(C)c1ccccc1
InChIInChI=1S/C14H16N2/c1-3-7-14(10-11-15)16-12(2)13-8-5-4-6-9-13/h1,4-6,8-9,12,14,16H,7,10H2,2H3
InChIKeySENXEYRQFFOQQF-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.64
Rot. Bonds5

About 3-(1-phenylethylamino)hex-5-ynenitrile

3-(1-phenylethylamino)hex-5-ynenitrile (PubChem CID 87356844) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(1-phenylethylamino)hex-5-ynenitrile.

Molecular Properties

Compound Name3-(1-phenylethylamino)hex-5-ynenitrile
PubChem CID87356844
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-(1-phenylethylamino)hex-5-ynenitrile
SMILESC#CCC(CC#N)NC(C)c1ccccc1
InChIInChI=1S/C14H16N2/c1-3-7-14(10-11-15)16-12(2)13-8-5-4-6-9-13/h1,4-6,8-9,12,14,16H,7,10H2,2H3
InChIKeySENXEYRQFFOQQF-UHFFFAOYSA-N
XLogP2.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylethylamino)pent-4-enenitrile
CID 67324977
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
CID 81360191
3-[1-(3-hydroxyphenyl)ethylamino]pentanenitrile
CID 62647469
N-[(1R)-1-phenylethyl]pentan-3-amine;hydrochloride
CID 22831493
2-phenylpent-4-ynenitrile
CID 121216433
3-[[(1R)-1-pyridin-3-ylethyl]amino]pentanenitrile
CID 81405126
N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
3-(1-phenylpropylamino)butanenitrile
CID 62306250
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
3-[1-(4-butylphenyl)ethylamino]pentanenitrile
CID 62648001

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethylamino)hex-5-ynenitrile?
The IUPAC name of 3-(1-phenylethylamino)hex-5-ynenitrile (CID 87356844) is 3-(1-phenylethylamino)hex-5-ynenitrile.
What is the SMILES notation for 3-(1-phenylethylamino)hex-5-ynenitrile?
The canonical SMILES for 3-(1-phenylethylamino)hex-5-ynenitrile is C#CCC(CC#N)NC(C)c1ccccc1.
What is the InChIKey of 3-(1-phenylethylamino)hex-5-ynenitrile?
The InChIKey is SENXEYRQFFOQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-3-7-14(10-11-15)16-12(2)13-8-5-4-6-9-13/h1,4-6,8-9,12,14,16H,7,10H2,2H3.
What are the key properties of 3-(1-phenylethylamino)hex-5-ynenitrile?
3-(1-phenylethylamino)hex-5-ynenitrile has a molecular weight of 212.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethylamino)hex-5-ynenitrile is sourced from PubChem (CID 87356844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).