(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine

C16H20FNO — CID 114735292

IUPAC(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1cc2cccc(F)c2o1
InChIInChI=1S/C16H20FNO/c1-12(2)11-18-9-4-3-7-14-10-13-6-5-8-15(17)16(13)19-14/h3,5-8,10,12,18H,4,9,11H2,1-2H3/b7-3+
InChIKeyUHSLJWWJJXCCPG-XVNBXDOJSA-N
MW261.34 g/mol
LogP4.22
Rot. Bonds6

About (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine

(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 114735292) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID114735292
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCC/C=C/c1cc2cccc(F)c2o1
InChIInChI=1S/C16H20FNO/c1-12(2)11-18-9-4-3-7-14-10-13-6-5-8-15(17)16(13)19-14/h3,5-8,10,12,18H,4,9,11H2,1-2H3/b7-3+
InChIKeyUHSLJWWJJXCCPG-XVNBXDOJSA-N
XLogP4.22
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-4-naphthalen-1-ylbut-3-en-1-amine
CID 79598011
N-[[2-(7-fluoro-1-benzofuran-2-yl)cyclobutyl]methyl]-2-methylpropan-1-amine
CID 114735682
N-(2-methylpropyl)-4-(2,3,4-trifluorophenyl)but-3-en-1-amine
CID 79598792
4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598788
N-[3-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79347750
(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine
CID 116546333
7-fluoro-2-propan-2-yl-1-benzofuran
CID 88991552
(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114275301
(E)-4-(1-benzofuran-2-yl)-N-methylbut-3-en-1-amine
CID 114735264
4-(furan-3-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598273
1-(7-fluoro-1-benzofuran-2-yl)-N,4-dimethylpentan-1-amine
CID 114728123
1-(7-fluoro-1-benzofuran-2-yl)-4-methyl-N-propylpentan-1-amine
CID 114728135

Frequently Asked Questions

What is the IUPAC name of (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine (CID 114735292) is (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine is CC(C)CNCC/C=C/c1cc2cccc(F)c2o1.
What is the InChIKey of (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is UHSLJWWJJXCCPG-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H20FNO/c1-12(2)11-18-9-4-3-7-14-10-13-6-5-8-15(17)16(13)19-14/h3,5-8,10,12,18H,4,9,11H2,1-2H3/b7-3+.
What are the key properties of (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine?
(E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 261.34 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(7-fluoro-1-benzofuran-2-yl)-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 114735292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).