2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline

C21H28N2 — CID 90788403

IUPAC2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline
SMILESC=C(CNCCc1ccc(C(C)(C)C)cc1)c1ccccc1N
InChIInChI=1S/C21H28N2/c1-16(19-7-5-6-8-20(19)22)15-23-14-13-17-9-11-18(12-10-17)21(2,3)4/h5-12,23H,1,13-15,22H2,2-4H3
InChIKeyKDZGSFROQSHUDH-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.41
Rot. Bonds6

About 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline

2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline (PubChem CID 90788403) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline.

Molecular Properties

Compound Name2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline
PubChem CID90788403
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline
SMILESC=C(CNCCc1ccc(C(C)(C)C)cc1)c1ccccc1N
InChIInChI=1S/C21H28N2/c1-16(19-7-5-6-8-20(19)22)15-23-14-13-17-9-11-18(12-10-17)21(2,3)4/h5-12,23H,1,13-15,22H2,2-4H3
InChIKeyKDZGSFROQSHUDH-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine
CID 91475440
N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
N'-[2-(4-tert-butylphenyl)ethyl]-N-methylmethanediamine
CID 115227117
N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
2-but-1-en-2-ylaniline
CID 10582919
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 68882931
N-[2-(4-methoxyphenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328049
N-[2-[2-(4-tert-butylphenyl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 46433649
2-amino-3-[2-(4-tert-butylphenyl)ethylamino]propanoic acid
CID 115240811
3-N-[2-(4-tert-butylphenyl)ethyl]propane-1,2,3-triamine
CID 115119935

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline?
The IUPAC name of 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline (CID 90788403) is 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline.
What is the SMILES notation for 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline?
The canonical SMILES for 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline is C=C(CNCCc1ccc(C(C)(C)C)cc1)c1ccccc1N.
What is the InChIKey of 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline?
The InChIKey is KDZGSFROQSHUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-16(19-7-5-6-8-20(19)22)15-23-14-13-17-9-11-18(12-10-17)21(2,3)4/h5-12,23H,1,13-15,22H2,2-4H3.
What are the key properties of 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline?
2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline has a molecular weight of 308.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline is sourced from PubChem (CID 90788403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).