2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine

C21H26BrN — CID 91475440

IUPAC2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(CNCCc1ccc(C(C)(C)C)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H26BrN/c1-16(18-6-5-7-20(22)14-18)15-23-13-12-17-8-10-19(11-9-17)21(2,3)4/h5-11,14,23H,1,12-13,15H2,2-4H3
InChIKeyCLVLJADXDGWKOZ-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.59
Rot. Bonds6

About 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine

2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine (PubChem CID 91475440) has the molecular formula C21H26BrN and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine
PubChem CID91475440
Molecular FormulaC21H26BrN
Molecular Weight372.35 g/mol
Exact Mass371.12
IUPAC Name2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(CNCCc1ccc(C(C)(C)C)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H26BrN/c1-16(18-6-5-7-20(22)14-18)15-23-13-12-17-8-10-19(11-9-17)21(2,3)4/h5-11,14,23H,1,12-13,15H2,2-4H3
InChIKeyCLVLJADXDGWKOZ-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine 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-[2-(4-tert-butylphenyl)ethylamino]prop-1-en-2-yl]aniline
CID 90788403
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 68882931
1-(3-bromophenyl)-1-(4-propylphenyl)ethanol
CID 63406796
N-(3-bromophenyl)-3-(4-tert-butylphenyl)propanamide
CID 19221197
N-[2-(3,5-difluorophenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328275
1-bromo-3-(3-fluoroprop-1-en-2-yl)benzene
CID 138039782
N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene
CID 12832761
1-bromo-3-(3-phenylprop-1-en-2-yl)benzene
CID 174355940
N-[2-(4-tert-butylphenyl)ethyl]hydroxylamine
CID 142885264
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333
3-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 69342737

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine (CID 91475440) is 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine is C=C(CNCCc1ccc(C(C)(C)C)cc1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is CLVLJADXDGWKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN/c1-16(18-6-5-7-20(22)14-18)15-23-13-12-17-8-10-19(11-9-17)21(2,3)4/h5-11,14,23H,1,12-13,15H2,2-4H3.
What are the key properties of 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine?
2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 372.35 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[2-(4-tert-butylphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 91475440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).