N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine

C11H14BrNO — CID 2299638

IUPACN-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO/c1-2-6-13-7-8-14-11-5-3-4-10(12)9-11/h2-5,9,13H,1,6-8H2
InChIKeyXJPCLZUKOPQZDV-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.60
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine

N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine (PubChem CID 2299638) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine
PubChem CID2299638
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC NameN-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO/c1-2-6-13-7-8-14-11-5-3-4-10(12)9-11/h2-5,9,13H,1,6-8H2
InChIKeyXJPCLZUKOPQZDV-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine (CID 2299638) is N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine is C=CCNCCOc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine?
The InChIKey is XJPCLZUKOPQZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-2-6-13-7-8-14-11-5-3-4-10(12)9-11/h2-5,9,13H,1,6-8H2.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine?
N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine has a molecular weight of 256.14 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 2299638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).