2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine

C13H13Br2NO — CID 113232314

IUPAC2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
SMILESC#CCOc1ccc(Br)cc1CNCC(=C)Br
InChIInChI=1S/C13H13Br2NO/c1-3-6-17-13-5-4-12(15)7-11(13)9-16-8-10(2)14/h1,4-5,7,16H,2,6,8-9H2
InChIKeyLDTQBZMBEQQXTI-UHFFFAOYSA-N
MW359.06 g/mol
LogP3.46
Rot. Bonds6

About 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine

2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine (PubChem CID 113232314) has the molecular formula C13H13Br2NO and a molecular weight of 359.06 g/mol. Its IUPAC name is 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
PubChem CID113232314
Molecular FormulaC13H13Br2NO
Molecular Weight359.06 g/mol
Exact Mass356.94
IUPAC Name2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
SMILESC#CCOc1ccc(Br)cc1CNCC(=C)Br
InChIInChI=1S/C13H13Br2NO/c1-3-6-17-13-5-4-12(15)7-11(13)9-16-8-10(2)14/h1,4-5,7,16H,2,6,8-9H2
InChIKeyLDTQBZMBEQQXTI-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.06
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
CID 115593652
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731414
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979432

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine (CID 113232314) is 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine is C#CCOc1ccc(Br)cc1CNCC(=C)Br.
What is the InChIKey of 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine?
The InChIKey is LDTQBZMBEQQXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO/c1-3-6-17-13-5-4-12(15)7-11(13)9-16-8-10(2)14/h1,4-5,7,16H,2,6,8-9H2.
What are the key properties of 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine?
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine has a molecular weight of 359.06 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 113232314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).