N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine

C16H24BrNO — CID 107006156

IUPACN-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
SMILESC=CCCCCCOc1ccc(CNCC)cc1Br
InChIInChI=1S/C16H24BrNO/c1-3-5-6-7-8-11-19-16-10-9-14(12-15(16)17)13-18-4-2/h3,9-10,12,18H,1,4-8,11,13H2,2H3
InChIKeyQDLCRLRCXZTDQP-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.68
Rot. Bonds10

About N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine

N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine (PubChem CID 107006156) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
PubChem CID107006156
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
SMILESC=CCCCCCOc1ccc(CNCC)cc1Br
InChIInChI=1S/C16H24BrNO/c1-3-5-6-7-8-11-19-16-10-9-14(12-15(16)17)13-18-4-2/h3,9-10,12,18H,1,4-8,11,13H2,2H3
InChIKeyQDLCRLRCXZTDQP-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'}

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Related Compounds

N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006136
N-[(3-fluoro-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107686926
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
N-[(3-fluoro-4-pent-4-enoxyphenyl)methyl]ethanamine
CID 107686829
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588180
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine
CID 63045158
2-bromo-4-fluoro-1-hex-5-enoxybenzene
CID 121012667
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006126

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine (CID 107006156) is N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine is C=CCCCCCOc1ccc(CNCC)cc1Br.
What is the InChIKey of N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine?
The InChIKey is QDLCRLRCXZTDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-5-6-7-8-11-19-16-10-9-14(12-15(16)17)13-18-4-2/h3,9-10,12,18H,1,4-8,11,13H2,2H3.
What are the key properties of N-[(3-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine?
N-[(3-bromo-4-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-4-hept-6-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107006156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).