2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine

C15H22BrN — CID 113464993

IUPAC2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1ccc(CCCC)cc1
InChIInChI=1S/C15H22BrN/c1-4-5-6-14-7-9-15(10-8-14)13(3)17-11-12(2)16/h7-10,13,17H,2,4-6,11H2,1,3H3
InChIKeyMGAKYHBWGSQZTK-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.59
Rot. Bonds7

About 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine

2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine (PubChem CID 113464993) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine
PubChem CID113464993
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1ccc(CCCC)cc1
InChIInChI=1S/C15H22BrN/c1-4-5-6-14-7-9-15(10-8-14)13(3)17-11-12(2)16/h7-10,13,17H,2,4-6,11H2,1,3H3
InChIKeyMGAKYHBWGSQZTK-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-butylphenyl)ethyl]-2-chloroprop-2-en-1-amine
CID 113464545
2-bromo-N-[1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-en-1-amine
CID 113464994
1-[1-(4-butylphenyl)ethylamino]propan-2-ol
CID 43499262
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81348608
N-[1-(4-butylphenyl)ethyl]-2-methylbutan-1-amine
CID 63477867
1-(4-butylphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43204866
3-[1-(4-butylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115359024
1-[1-(4-butylphenyl)ethylamino]pentan-3-ol
CID 115729098
N-[1-(4-butylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 54922154
1-(4-butylphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 60903436
2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
CID 115717133
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine (CID 113464993) is 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine is C=C(Br)CNC(C)c1ccc(CCCC)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is MGAKYHBWGSQZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-4-5-6-14-7-9-15(10-8-14)13(3)17-11-12(2)16/h7-10,13,17H,2,4-6,11H2,1,3H3.
What are the key properties of 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine?
2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 296.25 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 113464993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).