N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

C20H23FN2O — CID 143095230

IUPACN,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCCCN(C)C.N#Cc1ccc2c(c1)CO[C@H]2c1ccc(F)cc1
InChIInChI=1S/C15H10FNO.C5H13N/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15;1-4-5-6(2)3/h1-7,15H,9H2;4-5H2,1-3H3/t15-;/m0./s1
InChIKeyJJYNKIRSJHKRFV-RSAXXLAASA-N
MW326.42 g/mol
LogP4.27
Rot. Bonds3

About N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (PubChem CID 143095230) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound NameN,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
PubChem CID143095230
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC NameN,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
SMILESCCCN(C)C.N#Cc1ccc2c(c1)CO[C@H]2c1ccc(F)cc1
InChIInChI=1S/C15H10FNO.C5H13N/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15;1-4-5-6(2)3/h1-7,15H,9H2;4-5H2,1-3H3/t15-;/m0./s1
InChIKeyJJYNKIRSJHKRFV-RSAXXLAASA-N
XLogP4.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The IUPAC name of N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (CID 143095230) is N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
What is the SMILES notation for N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The canonical SMILES for N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is CCCN(C)C.N#Cc1ccc2c(c1)CO[C@H]2c1ccc(F)cc1.
What is the InChIKey of N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
The InChIKey is JJYNKIRSJHKRFV-RSAXXLAASA-N. The full InChI is InChI=1S/C15H10FNO.C5H13N/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15;1-4-5-6(2)3/h1-7,15H,9H2;4-5H2,1-3H3/t15-;/m0./s1.
What are the key properties of N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile?
N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile has a molecular weight of 326.42 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpropan-1-amine;(1S)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 143095230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).