N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine

C15H21Br2NO — CID 107742555

IUPACN-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
SMILESC=C(CC)COc1c(Br)cc(CNCCC)cc1Br
InChIInChI=1S/C15H21Br2NO/c1-4-6-18-9-12-7-13(16)15(14(17)8-12)19-10-11(3)5-2/h7-8,18H,3-6,9-10H2,1-2H3
InChIKeyGJJRMKLUXSBXOK-UHFFFAOYSA-N
MW391.15 g/mol
LogP5.06
Rot. Bonds8

About N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine

N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine (PubChem CID 107742555) has the molecular formula C15H21Br2NO and a molecular weight of 391.15 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
PubChem CID107742555
Molecular FormulaC15H21Br2NO
Molecular Weight391.15 g/mol
Exact Mass389.00
IUPAC NameN-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
SMILESC=C(CC)COc1c(Br)cc(CNCCC)cc1Br
InChIInChI=1S/C15H21Br2NO/c1-4-6-18-9-12-7-13(16)15(14(17)8-12)19-10-11(3)5-2/h7-8,18H,3-6,9-10H2,1-2H3
InChIKeyGJJRMKLUXSBXOK-UHFFFAOYSA-N
XLogP5.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.15
LogP ≤ 55.06
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-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766
N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
CID 60889473
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
CID 66045193
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 60879502
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293
N-[[3,5-dibromo-4-(2-ethylsulfanylethoxy)phenyl]methyl]propan-1-amine
CID 107742590
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 107742508
2-[2-bromo-6-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290905
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol
CID 107742468

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine (CID 107742555) is N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine is C=C(CC)COc1c(Br)cc(CNCCC)cc1Br.
What is the InChIKey of N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine?
The InChIKey is GJJRMKLUXSBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO/c1-4-6-18-9-12-7-13(16)15(14(17)8-12)19-10-11(3)5-2/h7-8,18H,3-6,9-10H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine has a molecular weight of 391.15 g/mol, XLogP of 5.06, 8 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-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107742555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).