N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine

C18H27N — CID 106226028

IUPACN-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27N/c1-7-9-17(8-2)19-14(3)15-10-12-16(13-11-15)18(4,5)6/h2,10-14,17,19H,7,9H2,1,3-6H3
InChIKeyQYCQQFJSUQOFCL-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.44
Rot. Bonds5

About N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine

N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine (PubChem CID 106226028) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
PubChem CID106226028
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27N/c1-7-9-17(8-2)19-14(3)15-10-12-16(13-11-15)18(4,5)6/h2,10-14,17,19H,7,9H2,1,3-6H3
InChIKeyQYCQQFJSUQOFCL-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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
4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline
CID 114160896
N-(1-pyridin-4-ylethyl)hex-1-yn-3-amine
CID 103520520
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
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
1-tert-butyl-4-hept-1-yn-4-ylbenzene
CID 83928759
N-but-3-yn-2-ylhex-1-yn-3-amine
CID 106229924
N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine
CID 106227178
N-[1-(4-tert-butylphenyl)ethyl]-2-methylbut-3-yn-2-amine
CID 63997502

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine (CID 106226028) is N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine?
The InChIKey is QYCQQFJSUQOFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-7-9-17(8-2)19-14(3)15-10-12-16(13-11-15)18(4,5)6/h2,10-14,17,19H,7,9H2,1,3-6H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine?
N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine has a molecular weight of 257.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).