N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine

C18H27N — CID 106209655

IUPACN-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27N/c1-6-7-8-9-14-19-15(2)16-10-12-17(13-11-16)18(3,4)5/h1,10-13,15,19H,7-9,14H2,2-5H3
InChIKeyPQHNUQHVQMEVBR-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.44
Rot. Bonds6

About N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine

N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine (PubChem CID 106209655) 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-5-yn-1-amine.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
PubChem CID106209655
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27N/c1-6-7-8-9-14-19-15(2)16-10-12-17(13-11-16)18(3,4)5/h1,10-13,15,19H,7-9,14H2,2-5H3
InChIKeyPQHNUQHVQMEVBR-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981
N-[1-(4-bromophenyl)ethyl]hex-5-yn-1-amine
CID 115693970
N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
CID 103903628
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]hex-5-yn-1-amine
CID 106209632
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973
4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 103903594
N'-[1-[4-[3-(4-tert-butylphenoxy)propoxy]phenyl]ethyl]-N-methylpropane-1,3-diamine
CID 21422430
N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 81370404
3-[1-(4-tert-butylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414849
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895
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-5-yn-1-amine?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine (CID 106209655) is N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine is C#CCCCCNC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine?
The InChIKey is PQHNUQHVQMEVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-6-7-8-9-14-19-15(2)16-10-12-17(13-11-16)18(3,4)5/h1,10-13,15,19H,7-9,14H2,2-5H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine?
N-[1-(4-tert-butylphenyl)ethyl]hex-5-yn-1-amine has a molecular weight of 257.42 g/mol, XLogP of 4.44, 6 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-5-yn-1-amine is sourced from PubChem (CID 106209655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).