4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline

C19H21N — CID 63487578

IUPAC4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
SMILESCC(C)(C)c1ccc(NCC#Cc2ccccc2)cc1
InChIInChI=1S/C19H21N/c1-19(2,3)17-11-13-18(14-12-17)20-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14,20H,15H2,1-3H3
InChIKeyZRHNHZOWYCZVRS-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.45
Rot. Bonds2

About 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline

4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 63487578) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
PubChem CID63487578
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
SMILESCC(C)(C)c1ccc(NCC#Cc2ccccc2)cc1
InChIInChI=1S/C19H21N/c1-19(2,3)17-11-13-18(14-12-17)20-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14,20H,15H2,1-3H3
InChIKeyZRHNHZOWYCZVRS-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.45
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

4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
4-tert-butyl-N-but-2-ynylaniline
CID 62309729
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
CID 64854742
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine
CID 115378046
3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
N-[(4-tert-butylphenyl)methyl]aniline
CID 15903167

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline (CID 63487578) is 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline is CC(C)(C)c1ccc(NCC#Cc2ccccc2)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is ZRHNHZOWYCZVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N/c1-19(2,3)17-11-13-18(14-12-17)20-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-14,20H,15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline?
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 263.38 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 63487578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).