N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine

C17H28FN3O — CID 59230766

IUPACN'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine
SMILESC[C@@H]1CN(c2cc(F)ccc2NCCCCCN)C[C@H](C)O1
InChIInChI=1S/C17H28FN3O/c1-13-11-21(12-14(2)22-13)17-10-15(18)6-7-16(17)20-9-5-3-4-8-19/h6-7,10,13-14,20H,3-5,8-9,11-12,19H2,1-2H3/t13-,14+
InChIKeySNZFDFIAWZCCGY-OKILXGFUSA-N
MW309.43 g/mol
LogP2.98
Rot. Bonds7

About N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine

N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine (PubChem CID 59230766) has the molecular formula C17H28FN3O and a molecular weight of 309.43 g/mol. Its IUPAC name is N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine
PubChem CID59230766
Molecular FormulaC17H28FN3O
Molecular Weight309.43 g/mol
Exact Mass309.22
IUPAC NameN'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine
SMILESC[C@@H]1CN(c2cc(F)ccc2NCCCCCN)C[C@H](C)O1
InChIInChI=1S/C17H28FN3O/c1-13-11-21(12-14(2)22-13)17-10-15(18)6-7-16(17)20-9-5-3-4-8-19/h6-7,10,13-14,20H,3-5,8-9,11-12,19H2,1-2H3/t13-,14+
InChIKeySNZFDFIAWZCCGY-OKILXGFUSA-N
XLogP2.98
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine?
The IUPAC name of N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine (CID 59230766) is N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine?
The canonical SMILES for N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine is C[C@@H]1CN(c2cc(F)ccc2NCCCCCN)C[C@H](C)O1.
What is the InChIKey of N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine?
The InChIKey is SNZFDFIAWZCCGY-OKILXGFUSA-N. The full InChI is InChI=1S/C17H28FN3O/c1-13-11-21(12-14(2)22-13)17-10-15(18)6-7-16(17)20-9-5-3-4-8-19/h6-7,10,13-14,20H,3-5,8-9,11-12,19H2,1-2H3/t13-,14+.
What are the key properties of N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine?
N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine has a molecular weight of 309.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorophenyl]pentane-1,5-diamine is sourced from PubChem (CID 59230766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).