4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline

C16H24N2 — CID 114160896

IUPAC4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline
SMILESC#CC(CCC)NC(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H24N2/c1-6-8-15(7-2)17-13(3)14-9-11-16(12-10-14)18(4)5/h2,9-13,15,17H,6,8H2,1,3-5H3
InChIKeyWJHYNLVFARNEIY-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.21
Rot. Bonds6

About 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline

4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline (PubChem CID 114160896) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline
PubChem CID114160896
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline
SMILESC#CC(CCC)NC(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H24N2/c1-6-8-15(7-2)17-13(3)14-9-11-16(12-10-14)18(4)5/h2,9-13,15,17H,6,8H2,1,3-5H3
InChIKeyWJHYNLVFARNEIY-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]hex-1-yn-3-amine
CID 103520522
N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine
CID 103520524
N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
CID 106226028
N-(1-pyridin-4-ylethyl)hex-1-yn-3-amine
CID 103520520
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
CID 106225860
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226821
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226889
N-but-3-yn-2-ylhex-1-yn-3-amine
CID 106229924
N,N-dimethyl-4-[1-(propylamino)prop-2-ynyl]aniline
CID 105158304
N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine
CID 106227178
N-pentan-2-ylhex-1-yn-3-amine
CID 106226440
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]hex-1-yn-3-amine
CID 106226089

Frequently Asked Questions

What is the IUPAC name of 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline (CID 114160896) is 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline is C#CC(CCC)NC(C)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline?
The InChIKey is WJHYNLVFARNEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-6-8-15(7-2)17-13(3)14-9-11-16(12-10-14)18(4)5/h2,9-13,15,17H,6,8H2,1,3-5H3.
What are the key properties of 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline?
4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline has a molecular weight of 244.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 114160896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).