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

C16H25Br2NO — CID 107742455

IUPACN-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCC(CC)CC)c(Br)c1
InChIInChI=1S/C16H25Br2NO/c1-4-7-19-10-13-8-14(17)16(15(18)9-13)20-11-12(5-2)6-3/h8-9,12,19H,4-7,10-11H2,1-3H3
InChIKeyAMMAOPFDHMTMSA-UHFFFAOYSA-N
MW407.19 g/mol
LogP5.53
Rot. Bonds9

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

N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine (PubChem CID 107742455) has the molecular formula C16H25Br2NO and a molecular weight of 407.19 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
PubChem CID107742455
Molecular FormulaC16H25Br2NO
Molecular Weight407.19 g/mol
Exact Mass405.03
IUPAC NameN-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCC(CC)CC)c(Br)c1
InChIInChI=1S/C16H25Br2NO/c1-4-7-19-10-13-8-14(17)16(15(18)9-13)20-11-12(5-2)6-3/h8-9,12,19H,4-7,10-11H2,1-3H3
InChIKeyAMMAOPFDHMTMSA-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 107742508
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methanol
CID 107739092
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
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
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 107742555
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol
CID 107742468
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744660
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine (CID 107742455) is N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)c(OCC(CC)CC)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine?
The InChIKey is AMMAOPFDHMTMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2NO/c1-4-7-19-10-13-8-14(17)16(15(18)9-13)20-11-12(5-2)6-3/h8-9,12,19H,4-7,10-11H2,1-3H3.
What are the key properties of N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine has a molecular weight of 407.19 g/mol, XLogP of 5.53, 9 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-ethylbutoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107742455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).