2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine

C18H29FN2O — CID 170638276

IUPAC2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine
SMILESCCC(N)C(CN)COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C18H29FN2O/c1-2-18(21)15(11-20)12-22-17-8-6-13(7-9-17)14-4-3-5-16(19)10-14/h3-5,10,13,15,17-18H,2,6-9,11-12,20-21H2,1H3
InChIKeyQEECGALIDFCMFA-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.18
Rot. Bonds7

About 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine

2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine (PubChem CID 170638276) has the molecular formula C18H29FN2O and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine
PubChem CID170638276
Molecular FormulaC18H29FN2O
Molecular Weight308.44 g/mol
Exact Mass308.23
IUPAC Name2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine
SMILESCCC(N)C(CN)COC1CCC(c2cccc(F)c2)CC1
InChIInChI=1S/C18H29FN2O/c1-2-18(21)15(11-20)12-22-17-8-6-13(7-9-17)14-4-3-5-16(19)10-14/h3-5,10,13,15,17-18H,2,6-9,11-12,20-21H2,1H3
InChIKeyQEECGALIDFCMFA-UHFFFAOYSA-N
XLogP3.18
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine?
The IUPAC name of 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine (CID 170638276) is 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine?
The canonical SMILES for 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine is CCC(N)C(CN)COC1CCC(c2cccc(F)c2)CC1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine?
The InChIKey is QEECGALIDFCMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O/c1-2-18(21)15(11-20)12-22-17-8-6-13(7-9-17)14-4-3-5-16(19)10-14/h3-5,10,13,15,17-18H,2,6-9,11-12,20-21H2,1H3.
What are the key properties of 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine?
2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine has a molecular weight of 308.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]pentane-1,3-diamine is sourced from PubChem (CID 170638276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).