1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine

C19H29N — CID 104804478

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine
SMILESCC#CCCC(N)Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C19H29N/c1-7-8-9-10-17(20)13-18-14(2)11-16(12-15(18)3)19(4,5)6/h11-12,17H,9-10,13,20H2,1-6H3
InChIKeyZAZZTVKLBORGDI-UHFFFAOYSA-N
MW271.45 g/mol
LogP4.27
Rot. Bonds4

About 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine

1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine (PubChem CID 104804478) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine
PubChem CID104804478
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine
SMILESCC#CCCC(N)Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C19H29N/c1-7-8-9-10-17(20)13-18-14(2)11-16(12-15(18)3)19(4,5)6/h11-12,17H,9-10,13,20H2,1-6H3
InChIKeyZAZZTVKLBORGDI-UHFFFAOYSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 54.27
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

1-(4-tert-butyl-2,6-dimethylphenyl)hex-4-yn-2-ylhydrazine
CID 105197832
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-2-amine
CID 60818626
1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ylhydrazine
CID 105197839
1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one
CID 104803053
4-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbutan-1-amine
CID 116924866
1-(3,4-dichlorophenyl)hept-5-yn-2-amine
CID 104805196
1-(4-tert-butyl-2,6-dimethylphenyl)hex-5-yn-2-ol
CID 63657471
1-pyridin-4-ylhept-5-yn-2-amine
CID 104805272
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylbut-3-en-2-amine
CID 79189836
4-methylsulfanyl-1-(2,4,6-trimethylphenyl)butan-2-amine
CID 105121218
2-(4-tert-butyl-2,6-dimethylphenyl)-1-phenylethanamine
CID 60818981
1-(4-tert-butyl-2,6-dimethylphenyl)-3-methylhexan-2-ol
CID 107892858

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine (CID 104804478) is 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine is CC#CCCC(N)Cc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine?
The InChIKey is ZAZZTVKLBORGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N/c1-7-8-9-10-17(20)13-18-14(2)11-16(12-15(18)3)19(4,5)6/h11-12,17H,9-10,13,20H2,1-6H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine?
1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine has a molecular weight of 271.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-amine is sourced from PubChem (CID 104804478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).