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

C16H24ClNO — CID 107006136

IUPACN-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine
SMILESC=CCCCCCOc1ccc(CNCC)cc1Cl
InChIInChI=1S/C16H24ClNO/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
InChIKeyBFDSXWNVQZEBMK-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.57
Rot. Bonds10

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

N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine (PubChem CID 107006136) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine
PubChem CID107006136
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine
SMILESC=CCCCCCOc1ccc(CNCC)cc1Cl
InChIInChI=1S/C16H24ClNO/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
InChIKeyBFDSXWNVQZEBMK-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.57
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-bromo-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006156
N-[(3-fluoro-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107686926
N-[(3-fluoro-4-pent-4-enoxyphenyl)methyl]ethanamine
CID 107686829
N-[(5-chloro-6-pent-4-enoxy-3-pyridinyl)methyl]ethanamine
CID 79114404
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875
N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006108
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241360
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499398

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine (CID 107006136) is N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine is C=CCCCCCOc1ccc(CNCC)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine?
The InChIKey is BFDSXWNVQZEBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/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-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine?
N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine has a molecular weight of 281.83 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107006136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).