(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride

C16H23Cl2FN2O — CID 159110918

IUPAC(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride
SMILESCC1(C)CN=C(c2ccc(OC/C(=C/F)CN)cc2)C1.Cl.Cl
InChIInChI=1S/C16H21FN2O.2ClH/c1-16(2)7-15(19-11-16)13-3-5-14(6-4-13)20-10-12(8-17)9-18;;/h3-6,8H,7,9-11,18H2,1-2H3;2*1H/b12-8+;;
InChIKeyUEEGAOJFKKZGRI-BPWZRWDXSA-N
MW349.28 g/mol
LogP3.94
Rot. Bonds5

About (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride

(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride (PubChem CID 159110918) has the molecular formula C16H23Cl2FN2O and a molecular weight of 349.28 g/mol. Its IUPAC name is (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride.

Molecular Properties

Compound Name(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride
PubChem CID159110918
Molecular FormulaC16H23Cl2FN2O
Molecular Weight349.28 g/mol
Exact Mass348.12
IUPAC Name(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride
SMILESCC1(C)CN=C(c2ccc(OC/C(=C/F)CN)cc2)C1.Cl.Cl
InChIInChI=1S/C16H21FN2O.2ClH/c1-16(2)7-15(19-11-16)13-3-5-14(6-4-13)20-10-12(8-17)9-18;;/h3-6,8H,7,9-11,18H2,1-2H3;2*1H/b12-8+;;
InChIKeyUEEGAOJFKKZGRI-BPWZRWDXSA-N
XLogP3.94
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride?
The IUPAC name of (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride (CID 159110918) is (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride.
What is the SMILES notation for (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride?
The canonical SMILES for (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride is CC1(C)CN=C(c2ccc(OC/C(=C/F)CN)cc2)C1.Cl.Cl.
What is the InChIKey of (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride?
The InChIKey is UEEGAOJFKKZGRI-BPWZRWDXSA-N. The full InChI is InChI=1S/C16H21FN2O.2ClH/c1-16(2)7-15(19-11-16)13-3-5-14(6-4-13)20-10-12(8-17)9-18;;/h3-6,8H,7,9-11,18H2,1-2H3;2*1H/b12-8+;;.
What are the key properties of (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride?
(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride has a molecular weight of 349.28 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride is sourced from PubChem (CID 159110918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).