N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine

C13H12ClNO — CID 82760375

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H12ClNO/c1-2-3-8-15-9-11-10-6-4-5-7-12(10)16-13(11)14/h1,4-7,15H,3,8-9H2
InChIKeyZDBSEHVDQMQRAI-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.20
Rot. Bonds4

About N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine

N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine (PubChem CID 82760375) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
PubChem CID82760375
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H12ClNO/c1-2-3-8-15-9-11-10-6-4-5-7-12(10)16-13(11)14/h1,4-7,15H,3,8-9H2
InChIKeyZDBSEHVDQMQRAI-UHFFFAOYSA-N
XLogP3.20
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide
CID 102674859
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335447
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopentylethanamine
CID 82759724
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
N-[(2-chloro-1-benzofuran-3-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 82705985
2-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethoxy]ethanol
CID 82705701
4-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethyl]phenol
CID 82711814
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 82757959

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine (CID 82760375) is N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine is C#CCCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine?
The InChIKey is ZDBSEHVDQMQRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-2-3-8-15-9-11-10-6-4-5-7-12(10)16-13(11)14/h1,4-7,15H,3,8-9H2.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine has a molecular weight of 233.70 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine is sourced from PubChem (CID 82760375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).