4-tert-butyl-N-but-2-ynylaniline

C14H19N — CID 62309729

IUPAC4-tert-butyl-N-but-2-ynylaniline
SMILESCC#CCNc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19N/c1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4/h7-10,15H,11H2,1-4H3
InChIKeyHENVHDKISHMOSS-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.42
Rot. Bonds2

About 4-tert-butyl-N-but-2-ynylaniline

4-tert-butyl-N-but-2-ynylaniline (PubChem CID 62309729) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 4-tert-butyl-N-but-2-ynylaniline.

Molecular Properties

Compound Name4-tert-butyl-N-but-2-ynylaniline
PubChem CID62309729
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name4-tert-butyl-N-but-2-ynylaniline
SMILESCC#CCNc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19N/c1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4/h7-10,15H,11H2,1-4H3
InChIKeyHENVHDKISHMOSS-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.42
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-but-2-ynyl-4-chloroaniline
CID 54578604
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
4-(but-2-ynylamino)benzamide
CID 62311340
(4-tert-butylanilino)methanethiol
CID 88942833
4-tert-butyl-N-(2,2-difluoroethyl)aniline
CID 60922267
4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline
CID 79168001
1-(4-tert-butylphenyl)pent-3-yn-1-one
CID 114964877
(4-tert-butylphenyl)hydrazine
CID 2773676
N-but-2-ynyl-3,4,5-trifluoroaniline
CID 62809759
4-bromo-N-but-2-ynyl-3,5-dimethylaniline
CID 107573539
4-iodo-N-pent-3-ynylaniline
CID 104806192
1-(4-tert-butylanilino)-2-phenylpropan-2-ol
CID 62373659

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-but-2-ynylaniline?
The IUPAC name of 4-tert-butyl-N-but-2-ynylaniline (CID 62309729) is 4-tert-butyl-N-but-2-ynylaniline.
What is the SMILES notation for 4-tert-butyl-N-but-2-ynylaniline?
The canonical SMILES for 4-tert-butyl-N-but-2-ynylaniline is CC#CCNc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-but-2-ynylaniline?
The InChIKey is HENVHDKISHMOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-5-6-11-15-13-9-7-12(8-10-13)14(2,3)4/h7-10,15H,11H2,1-4H3.
What are the key properties of 4-tert-butyl-N-but-2-ynylaniline?
4-tert-butyl-N-but-2-ynylaniline has a molecular weight of 201.31 g/mol, XLogP of 3.42, 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-but-2-ynylaniline is sourced from PubChem (CID 62309729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).