N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine

C13H22FN3 — CID 174194532

IUPACN'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)C1=CC/C=N\CC=C1CF
InChIInChI=1S/C13H22FN3/c1-15-7-4-10-17(2)13-5-3-8-16-9-6-12(13)11-14/h5-6,8,15H,3-4,7,9-11H2,1-2H3/b12-6?,13-5?,16-8-
InChIKeySRMQVNGORAMMKK-VOENNIRSSA-N
MW239.34 g/mol
LogP1.78
Rot. Bonds6

About N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine

N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 174194532) has the molecular formula C13H22FN3 and a molecular weight of 239.34 g/mol. Its IUPAC name is N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine
PubChem CID174194532
Molecular FormulaC13H22FN3
Molecular Weight239.34 g/mol
Exact Mass239.18
IUPAC NameN'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)C1=CC/C=N\CC=C1CF
InChIInChI=1S/C13H22FN3/c1-15-7-4-10-17(2)13-5-3-8-16-9-6-12(13)11-14/h5-6,8,15H,3-4,7,9-11H2,1-2H3/b12-6?,13-5?,16-8-
InChIKeySRMQVNGORAMMKK-VOENNIRSSA-N
XLogP1.78
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine (CID 174194532) is N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine is CNCCCN(C)C1=CC/C=N\CC=C1CF.
What is the InChIKey of N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is SRMQVNGORAMMKK-VOENNIRSSA-N. The full InChI is InChI=1S/C13H22FN3/c1-15-7-4-10-17(2)13-5-3-8-16-9-6-12(13)11-14/h5-6,8,15H,3-4,7,9-11H2,1-2H3/b12-6?,13-5?,16-8-.
What are the key properties of N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine?
N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 239.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(fluoromethyl)-2,7-dihydroazocin-5-yl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 174194532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).