3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine

C17H25N — CID 146002814

IUPAC3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
SMILESCCN(CC)CC#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25N/c1-6-18(7-2)14-8-9-15-10-12-16(13-11-15)17(3,4)5/h10-13H,6-7,14H2,1-5H3
InChIKeyTZJAGAIVYQLIBO-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.68
Rot. Bonds3

About 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine

3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine (PubChem CID 146002814) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
PubChem CID146002814
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
SMILESCCN(CC)CC#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25N/c1-6-18(7-2)14-8-9-15-10-12-16(13-11-15)17(3,4)5/h10-13H,6-7,14H2,1-5H3
InChIKeyTZJAGAIVYQLIBO-UHFFFAOYSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
CID 45127578
5-(4-tert-butylphenyl)pent-4-yn-1-ol
CID 22320751
3-[7-[3-(diethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-diethylprop-2-yn-1-amine;dihydrochloride
CID 67163874
3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine;hydrochloride
CID 3049689
N,N-diethyl-3-(3-methoxyphenyl)prop-2-yn-1-amine
CID 11586570
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
1-tert-butyl-4-ethynylbenzene;ethane
CID 143373231
1-[3-(4-tert-butylphenyl)prop-2-ynyl]indole
CID 165179819
N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine
CID 130055827
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine?
The IUPAC name of 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine (CID 146002814) is 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine is CCN(CC)CC#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine?
The InChIKey is TZJAGAIVYQLIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-6-18(7-2)14-8-9-15-10-12-16(13-11-15)17(3,4)5/h10-13H,6-7,14H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine?
3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine has a molecular weight of 243.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine is sourced from PubChem (CID 146002814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).