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

C16H25F2NO — CID 79892240

IUPACN-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
SMILESCCCCCCCOc1c(F)cc(CNCC)cc1F
InChIInChI=1S/C16H25F2NO/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
InChIKeyMKPNKKLMQZNVQR-UHFFFAOYSA-N
MW285.38 g/mol
LogP4.42
Rot. Bonds10

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

N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine (PubChem CID 79892240) has the molecular formula C16H25F2NO and a molecular weight of 285.38 g/mol. Its IUPAC name is N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
PubChem CID79892240
Molecular FormulaC16H25F2NO
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC NameN-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
SMILESCCCCCCCOc1c(F)cc(CNCC)cc1F
InChIInChI=1S/C16H25F2NO/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
InChIKeyMKPNKKLMQZNVQR-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 54.42
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-difluoro-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-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine
CID 113455301
N-[[3,5-difluoro-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106450448
N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 79882470
N-butyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882497

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine (CID 79892240) is N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine is CCCCCCCOc1c(F)cc(CNCC)cc1F.
What is the InChIKey of N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine?
The InChIKey is MKPNKKLMQZNVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO/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-difluoro-4-heptoxyphenyl)methyl]ethanamine?
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine has a molecular weight of 285.38 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 79892240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).