N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride

C12H17BrClNO — CID 2983409

IUPACN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
SMILESC=CCOc1ccc(Br)cc1CNCC.Cl
InChIInChI=1S/C12H16BrNO.ClH/c1-3-7-15-12-6-5-11(13)8-10(12)9-14-4-2;/h3,5-6,8,14H,1,4,7,9H2,2H3;1H
InChIKeyWAJJWQPZCGWKBI-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.55
Rot. Bonds6

About N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride

N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride (PubChem CID 2983409) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
PubChem CID2983409
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
SMILESC=CCOc1ccc(Br)cc1CNCC.Cl
InChIInChI=1S/C12H16BrNO.ClH/c1-3-7-15-12-6-5-11(13)8-10(12)9-14-4-2;/h3,5-6,8,14H,1,4,7,9H2,2H3;1H
InChIKeyWAJJWQPZCGWKBI-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride (CID 2983409) is N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride is C=CCOc1ccc(Br)cc1CNCC.Cl.
What is the InChIKey of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride?
The InChIKey is WAJJWQPZCGWKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO.ClH/c1-3-7-15-12-6-5-11(13)8-10(12)9-14-4-2;/h3,5-6,8,14H,1,4,7,9H2,2H3;1H.
What are the key properties of N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride?
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride has a molecular weight of 306.63 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 2983409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).