2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline

C14H21BrN2 — CID 114004050

IUPAC2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline
SMILESC=CCN(Cc1ccc(Br)c(N)c1)C(C)(C)C
InChIInChI=1S/C14H21BrN2/c1-5-8-17(14(2,3)4)10-11-6-7-12(15)13(16)9-11/h5-7,9H,1,8,10,16H2,2-4H3
InChIKeyTZYWZBUCGVPORQ-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.82
Rot. Bonds4

About 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline

2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline (PubChem CID 114004050) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline
PubChem CID114004050
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline
SMILESC=CCN(Cc1ccc(Br)c(N)c1)C(C)(C)C
InChIInChI=1S/C14H21BrN2/c1-5-8-17(14(2,3)4)10-11-6-7-12(15)13(16)9-11/h5-7,9H,1,8,10,16H2,2-4H3
InChIKeyTZYWZBUCGVPORQ-UHFFFAOYSA-N
XLogP3.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline?
The IUPAC name of 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline (CID 114004050) is 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline.
What is the SMILES notation for 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline?
The canonical SMILES for 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline is C=CCN(Cc1ccc(Br)c(N)c1)C(C)(C)C.
What is the InChIKey of 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline?
The InChIKey is TZYWZBUCGVPORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-5-8-17(14(2,3)4)10-11-6-7-12(15)13(16)9-11/h5-7,9H,1,8,10,16H2,2-4H3.
What are the key properties of 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline?
2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[tert-butyl(prop-2-enyl)amino]methyl]aniline is sourced from PubChem (CID 114004050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).