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

C17H16BrNO — CID 62597207

IUPACN-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine
SMILESC#CCNCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO/c1-2-11-19-12-13-20-17-9-5-15(6-10-17)14-3-7-16(18)8-4-14/h1,3-10,19H,11-13H2
InChIKeyGDQILRZKRNAQSS-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.72
Rot. Bonds6

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

N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine (PubChem CID 62597207) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine
PubChem CID62597207
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC NameN-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine
SMILESC#CCNCCOc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO/c1-2-11-19-12-13-20-17-9-5-15(6-10-17)14-3-7-16(18)8-4-14/h1,3-10,19H,11-13H2
InChIKeyGDQILRZKRNAQSS-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine
CID 63516544
N-[2-(4-ethylphenoxy)ethyl]prop-2-yn-1-amine
CID 62571188
N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine
CID 62597194
N-[2-(4-benzylphenoxy)ethyl]prop-2-yn-1-amine
CID 62584748
N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 81326242
N-[2-(4-bromo-2-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 62598204
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
N-[2-(4-bromophenoxy)ethyl]-4-methylpentan-1-amine
CID 55195428
2-(4-bromophenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 60685867
N-[3-[4-(4-bromophenyl)phenoxy]propyl]cyclopropanamine
CID 63515887
N-[2-(4-chloro-3-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 82727082
2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine (CID 62597207) is N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine is C#CCNCCOc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine?
The InChIKey is GDQILRZKRNAQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-2-11-19-12-13-20-17-9-5-15(6-10-17)14-3-7-16(18)8-4-14/h1,3-10,19H,11-13H2.
What are the key properties of N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine?
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine has a molecular weight of 330.23 g/mol, XLogP of 3.72, 6 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-yn-1-amine is sourced from PubChem (CID 62597207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).