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

C13H14ClNO — CID 114615968

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H14ClNO/c1-9(2)7-15-8-11-10-5-3-4-6-12(10)16-13(11)14/h3-6,15H,1,7-8H2,2H3
InChIKeyDCRMTAONRRWNNX-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.75
Rot. Bonds4

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

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 114615968) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID114615968
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C13H14ClNO/c1-9(2)7-15-8-11-10-5-3-4-6-12(10)16-13(11)14/h3-6,15H,1,7-8H2,2H3
InChIKeyDCRMTAONRRWNNX-UHFFFAOYSA-N
XLogP3.75
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
1-[(2-chloro-1-benzofuran-3-yl)methylamino]-2-methylbutan-2-ol
CID 82705341
2-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethoxy]ethanol
CID 82705701
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 82757959
1-[(2-chloro-1-benzofuran-3-yl)methylamino]-3-ethylpentan-2-ol
CID 103866198
2-[(2-chloro-1-benzofuran-3-yl)methyl]-1,1-dimethylhydrazine
CID 83004186
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-ethylcyclobutan-1-amine
CID 113488701
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115777581
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine (CID 114615968) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is DCRMTAONRRWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9(2)7-15-8-11-10-5-3-4-6-12(10)16-13(11)14/h3-6,15H,1,7-8H2,2H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 235.71 g/mol, XLogP of 3.75, 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]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 114615968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).