N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine

C14H19Br2NO — CID 107742720

IUPACN-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCCOc1c(Br)cc(CNC(C)C)cc1Br
InChIInChI=1S/C14H19Br2NO/c1-4-5-6-18-14-12(15)7-11(8-13(14)16)9-17-10(2)3/h4,7-8,10,17H,1,5-6,9H2,2-3H3
InChIKeyLKROMRXLFMAGBY-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.66
Rot. Bonds7

About N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine

N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine (PubChem CID 107742720) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine
PubChem CID107742720
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC NameN-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCCOc1c(Br)cc(CNC(C)C)cc1Br
InChIInChI=1S/C14H19Br2NO/c1-4-5-6-18-14-12(15)7-11(8-13(14)16)9-17-10(2)3/h4,7-8,10,17H,1,5-6,9H2,2-3H3
InChIKeyLKROMRXLFMAGBY-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.66
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

N-[(3,5-difluoro-4-pent-4-enoxyphenyl)methyl]propan-2-amine
CID 79892106
2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 107742869
3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 107743056
N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
CID 107742792
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 43626976
N-[(3,5-dimethyl-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60880054
N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 60925434
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
CID 107006128
N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 107742755
N-[(2-but-3-enoxy-6-chlorophenyl)methyl]propan-2-amine
CID 113276717

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine (CID 107742720) is N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine is C=CCCOc1c(Br)cc(CNC(C)C)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine?
The InChIKey is LKROMRXLFMAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-4-5-6-18-14-12(15)7-11(8-13(14)16)9-17-10(2)3/h4,7-8,10,17H,1,5-6,9H2,2-3H3.
What are the key properties of N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine?
N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine has a molecular weight of 377.12 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 107742720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).