(E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine

C12H15F2N — CID 115629131

IUPAC(E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cccc(F)c1F
InChIInChI=1S/C12H15F2N/c1-2-3-4-8-15-9-10-6-5-7-11(13)12(10)14/h2-3,5-7,15H,4,8-9H2,1H3/b3-2+
InChIKeyWEAQSCDZKZYVIH-NSCUHMNNSA-N
MW211.26 g/mol
LogP3.02
Rot. Bonds5

About (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine

(E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine (PubChem CID 115629131) has the molecular formula C12H15F2N and a molecular weight of 211.26 g/mol. Its IUPAC name is (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine
PubChem CID115629131
Molecular FormulaC12H15F2N
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cccc(F)c1F
InChIInChI=1S/C12H15F2N/c1-2-3-4-8-15-9-10-6-5-7-11(13)12(10)14/h2-3,5-7,15H,4,8-9H2,1H3/b3-2+
InChIKeyWEAQSCDZKZYVIH-NSCUHMNNSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2,3-difluorophenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410212
N-[(2,3-difluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115632625
N-[(2,3-difluorophenyl)methyl]-3-methoxypropan-1-amine
CID 43234451
N-[2-[(2,3-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43658842
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
N-[(2,3-difluorophenyl)methyl]-1-phenylmethanamine
CID 43424966
6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
CID 65289896
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
3-[(2,3-difluorophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115618231
N-[(2,3-difluorophenyl)methyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 63668247
N'-cyclopentyl-N-[(2,3-difluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 63318484
1-(2,3-difluorophenyl)-N-[[2-(methoxymethyl)phenyl]methyl]methanamine
CID 60923656

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine (CID 115629131) is (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1cccc(F)c1F.
What is the InChIKey of (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine?
The InChIKey is WEAQSCDZKZYVIH-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15F2N/c1-2-3-4-8-15-9-10-6-5-7-11(13)12(10)14/h2-3,5-7,15H,4,8-9H2,1H3/b3-2+.
What are the key properties of (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine?
(E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine has a molecular weight of 211.26 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 115629131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).