N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine

C16H24BrNO — CID 107006126

IUPACN-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
SMILESC=CCCCCCOc1c(Br)cccc1CNCC
InChIInChI=1S/C16H24BrNO/c1-3-5-6-7-8-12-19-16-14(13-18-4-2)10-9-11-15(16)17/h3,9-11,18H,1,4-8,12-13H2,2H3
InChIKeyLDINDANVQWUFHY-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.68
Rot. Bonds10

About N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine

N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine (PubChem CID 107006126) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
PubChem CID107006126
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
SMILESC=CCCCCCOc1c(Br)cccc1CNCC
InChIInChI=1S/C16H24BrNO/c1-3-5-6-7-8-12-19-16-14(13-18-4-2)10-9-11-15(16)17/h3,9-11,18H,1,4-8,12-13H2,2H3
InChIKeyLDINDANVQWUFHY-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.68
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'}

Analyze N-[(3-bromo-2-hept-6-enoxyphenyl)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-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
N-[(3-ethoxy-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006070
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
CID 107006128
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61390059
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
CID 63949097
N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494105
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006156
N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006108
N-[[3-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 61390095
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 62699145
N-[[3-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499927

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine (CID 107006126) is N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine is C=CCCCCCOc1c(Br)cccc1CNCC.
What is the InChIKey of N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine?
The InChIKey is LDINDANVQWUFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-5-6-7-8-12-19-16-14(13-18-4-2)10-9-11-15(16)17/h3,9-11,18H,1,4-8,12-13H2,2H3.
What are the key properties of N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine?
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine has a molecular weight of 326.28 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).