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

C18H30FN3O — CID 59229878

IUPACN'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine
SMILESCC(CN)CCCNc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F
InChIInChI=1S/C18H30FN3O/c1-13(10-20)5-4-8-21-18-7-6-16(9-17(18)19)22-11-14(2)23-15(3)12-22/h6-7,9,13-15,21H,4-5,8,10-12,20H2,1-3H3/t13?,14-,15+
InChIKeySVHDLIQZHIYWRQ-GOOCMWNKSA-N
MW323.46 g/mol
LogP3.23
Rot. Bonds7

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

N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine (PubChem CID 59229878) has the molecular formula C18H30FN3O and a molecular weight of 323.46 g/mol. Its IUPAC name is N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine.

Molecular Properties

Compound NameN'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine
PubChem CID59229878
Molecular FormulaC18H30FN3O
Molecular Weight323.46 g/mol
Exact Mass323.24
IUPAC NameN'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine
SMILESCC(CN)CCCNc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F
InChIInChI=1S/C18H30FN3O/c1-13(10-20)5-4-8-21-18-7-6-16(9-17(18)19)22-11-14(2)23-15(3)12-22/h6-7,9,13-15,21H,4-5,8,10-12,20H2,1-3H3/t13?,14-,15+
InChIKeySVHDLIQZHIYWRQ-GOOCMWNKSA-N
XLogP3.23
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.23
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'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine?
The IUPAC name of N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine (CID 59229878) is N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine.
What is the SMILES notation for N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine?
The canonical SMILES for N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine is CC(CN)CCCNc1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1F.
What is the InChIKey of N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine?
The InChIKey is SVHDLIQZHIYWRQ-GOOCMWNKSA-N. The full InChI is InChI=1S/C18H30FN3O/c1-13(10-20)5-4-8-21-18-7-6-16(9-17(18)19)22-11-14(2)23-15(3)12-22/h6-7,9,13-15,21H,4-5,8,10-12,20H2,1-3H3/t13?,14-,15+.
What are the key properties of N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine?
N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine has a molecular weight of 323.46 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine is sourced from PubChem (CID 59229878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).