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

C12H16BrNO — CID 2300029

IUPACN-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h3-5,9,14H,1,6-8H2,2H3
InChIKeyKWOWXRYKKNGDOJ-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.91
Rot. Bonds6

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

N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine (PubChem CID 2300029) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine
PubChem CID2300029
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h3-5,9,14H,1,6-8H2,2H3
InChIKeyKWOWXRYKKNGDOJ-UHFFFAOYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.91
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

CID 803345
CID 803345
CID 2735583
CID 2735583
CID 10498972
CID 10498972
CID 2980736
CID 2980736
CID 1814803
CID 1814803
CID 1817944
CID 1817944
CID 2297958
CID 2297958
CID 2298401
CID 2298401
CID 2299638
CID 2299638
CID 2865166
CID 2865166
CID 2923218
CID 2923218
CID 2923255
CID 2923255

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine (CID 2300029) is N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine is C=CCNCCOc1ccc(Br)cc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine?
The InChIKey is KWOWXRYKKNGDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h3-5,9,14H,1,6-8H2,2H3.
What are the key properties of N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine?
N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine has a molecular weight of 270.17 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylphenoxy)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 2300029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).