N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine

C16H25Br2NO — CID 107742175

IUPACN-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
SMILESCCCCCCCOc1c(Br)cc(CNCC)cc1Br
InChIInChI=1S/C16H25Br2NO/c1-3-5-6-7-8-9-20-16-14(17)10-13(11-15(16)18)12-19-4-2/h10-11,19H,3-9,12H2,1-2H3
InChIKeyNQGILEIKYXLSAT-UHFFFAOYSA-N
MW407.19 g/mol
LogP5.67
Rot. Bonds10

About N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine

N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine (PubChem CID 107742175) has the molecular formula C16H25Br2NO and a molecular weight of 407.19 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
PubChem CID107742175
Molecular FormulaC16H25Br2NO
Molecular Weight407.19 g/mol
Exact Mass405.03
IUPAC NameN-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
SMILESCCCCCCCOc1c(Br)cc(CNCC)cc1Br
InChIInChI=1S/C16H25Br2NO/c1-3-5-6-7-8-9-20-16-14(17)10-13(11-15(16)18)12-19-4-2/h10-11,19H,3-9,12H2,1-2H3
InChIKeyNQGILEIKYXLSAT-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
N-[(3,5-dibromo-4-pent-4-ynoxyphenyl)methyl]ethanamine
CID 107742221
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 107742092
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742106
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine (CID 107742175) is N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine is CCCCCCCOc1c(Br)cc(CNCC)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine?
The InChIKey is NQGILEIKYXLSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2NO/c1-3-5-6-7-8-9-20-16-14(17)10-13(11-15(16)18)12-19-4-2/h10-11,19H,3-9,12H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine?
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine has a molecular weight of 407.19 g/mol, XLogP of 5.67, 10 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-heptoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107742175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).