(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine

C14H16ClNO — CID 115777550

IUPAC(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H16ClNO/c1-2-3-6-9-16-10-12-11-7-4-5-8-13(11)17-14(12)15/h2-5,7-8,16H,6,9-10H2,1H3/b3-2+
InChIKeyDYTKHCSIDPAXKZ-NSCUHMNNSA-N
MW249.74 g/mol
LogP4.14
Rot. Bonds5

About (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine

(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine (PubChem CID 115777550) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
PubChem CID115777550
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H16ClNO/c1-2-3-6-9-16-10-12-11-7-4-5-8-13(11)17-14(12)15/h2-5,7-8,16H,6,9-10H2,1H3/b3-2+
InChIKeyDYTKHCSIDPAXKZ-NSCUHMNNSA-N
XLogP4.14
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide
CID 102674859
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 82758766
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335447
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-morpholin-4-ylethanamine
CID 82705234
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 82764642
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 82759650

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine (CID 115777550) is (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine?
The InChIKey is DYTKHCSIDPAXKZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-2-3-6-9-16-10-12-11-7-4-5-8-13(11)17-14(12)15/h2-5,7-8,16H,6,9-10H2,1H3/b3-2+.
What are the key properties of (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine?
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine has a molecular weight of 249.74 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 115777550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).