N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine

C17H18BrNO — CID 63516544

IUPACN-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO/c1-2-11-19-12-13-20-17-9-5-15(6-10-17)14-3-7-16(18)8-4-14/h2-10,19H,1,11-13H2
InChIKeyPNEZIEKWRUAJTM-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.27
Rot. Bonds7

About N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine

N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine (PubChem CID 63516544) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine
PubChem CID63516544
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC NameN-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18BrNO/c1-2-11-19-12-13-20-17-9-5-15(6-10-17)14-3-7-16(18)8-4-14/h2-10,19H,1,11-13H2
InChIKeyPNEZIEKWRUAJTM-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine
CID 62597207
1-bromo-4-(4-prop-2-enoxyphenyl)benzene
CID 71426317
5-bromo-N-[2-(4-bromophenoxy)ethyl]pentan-1-amine
CID 107320366
N-[3-[4-(4-bromophenyl)phenoxy]propyl]cyclopropanamine
CID 63515887
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
2-[2-(4-bromophenoxy)ethylamino]acetic acid
CID 43466024
3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol
CID 113293890
[1-[[2-(4-bromophenoxy)ethylamino]methyl]cyclopropyl]methanol
CID 113313278
N-[2-(4-bromophenoxy)ethyl]-4-methylpentan-1-amine
CID 55195428
2-(4-bromophenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 60685867
N-[2-[2-[2-(prop-2-enylamino)ethoxy]ethoxy]ethyl]prop-2-en-1-amine
CID 14438303
3-[4-(2-phenylpropan-2-yl)phenoxy]-N-prop-2-enylpropan-1-amine
CID 2581421

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine (CID 63516544) is N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine is C=CCNCCOc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine?
The InChIKey is PNEZIEKWRUAJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-2-11-19-12-13-20-17-9-5-15(6-10-17)14-3-7-16(18)8-4-14/h2-10,19H,1,11-13H2.
What are the key properties of N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine?
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine has a molecular weight of 332.24 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 63516544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).