N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine

C16H23Cl2NO — CID 107006108

IUPACN-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine
SMILESC=CCCCCCOc1c(Cl)cc(Cl)cc1CNCC
InChIInChI=1S/C16H23Cl2NO/c1-3-5-6-7-8-9-20-16-13(12-19-4-2)10-14(17)11-15(16)18/h3,10-11,19H,1,4-9,12H2,2H3
InChIKeyFYOBQYWBVASLFA-UHFFFAOYSA-N
MW316.27 g/mol
LogP5.23
Rot. Bonds10

About N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine

N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine (PubChem CID 107006108) has the molecular formula C16H23Cl2NO and a molecular weight of 316.27 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine
PubChem CID107006108
Molecular FormulaC16H23Cl2NO
Molecular Weight316.27 g/mol
Exact Mass315.12
IUPAC NameN-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine
SMILESC=CCCCCCOc1c(Cl)cc(Cl)cc1CNCC
InChIInChI=1S/C16H23Cl2NO/c1-3-5-6-7-8-9-20-16-13(12-19-4-2)10-14(17)11-15(16)18/h3,10-11,19H,1,4-9,12H2,2H3
InChIKeyFYOBQYWBVASLFA-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.27
LogP ≤ 55.23
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-[(3,5-dichloro-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-[[3,5-dichloro-2-(3-fluoropropoxy)phenyl]methyl]ethanamine
CID 81107142
N-[[3,5-dichloro-2-(3-ethylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 65094121
N-[[3,5-dichloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]ethanamine
CID 64552689
N-[[3,5-dichloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]ethanamine
CID 103177633
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006126
N-[(3-chloro-4-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006136
N-[[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 54939665
6-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]hexan-1-ol
CID 107702870
N-[(3-ethoxy-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006070
N-[[3,5-dichloro-2-(2-pyridin-4-ylethoxy)phenyl]methyl]ethanamine
CID 60893022

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine (CID 107006108) is N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine is C=CCCCCCOc1c(Cl)cc(Cl)cc1CNCC.
What is the InChIKey of N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine?
The InChIKey is FYOBQYWBVASLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO/c1-3-5-6-7-8-9-20-16-13(12-19-4-2)10-14(17)11-15(16)18/h3,10-11,19H,1,4-9,12H2,2H3.
What are the key properties of N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine?
N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine has a molecular weight of 316.27 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-hept-6-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107006108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).