N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine

C12H14ClNO — CID 115215675

IUPACN-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine
SMILESClCCCNCc1coc2ccccc12
InChIInChI=1S/C12H14ClNO/c13-6-3-7-14-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,9,14H,3,6-8H2
InChIKeyLLIBHQGVCUNBPE-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.15
Rot. Bonds5

About N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine

N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine (PubChem CID 115215675) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine
PubChem CID115215675
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine
SMILESClCCCNCc1coc2ccccc12
InChIInChI=1S/C12H14ClNO/c13-6-3-7-14-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,9,14H,3,6-8H2
InChIKeyLLIBHQGVCUNBPE-UHFFFAOYSA-N
XLogP3.15
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(1-benzofuran-3-ylmethyl)-N-ethylpropane-1,3-diamine
CID 113410163
N-(1-benzofuran-3-ylmethyl)-N',N'-dimethylpropane-1,3-diamine
CID 80701115
N-(1-benzofuran-3-ylmethyl)-5-methylhexan-1-amine
CID 113287372
N-(1-benzofuran-3-ylmethyl)-1-(2-chlorophenyl)methanamine
CID 78963648
N-(1-benzofuran-3-ylmethyl)-3-(2-methylpropoxy)propan-1-amine
CID 80701629
N-(1-benzofuran-3-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103826256
ethyl 4-(1-benzofuran-3-ylmethylamino)butanoate
CID 80702154
1-(1-benzofuran-3-yl)-N-(methoxymethyl)methanamine
CID 115258609
N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183475
N-(1-benzofuran-3-ylmethyl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 80701649
N-(1-benzofuran-3-ylmethyl)cyclopent-3-en-1-amine
CID 115750478
N-(1-benzofuran-3-ylmethyl)-1-cyclopentylmethanamine
CID 80700500

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine (CID 115215675) is N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine is ClCCCNCc1coc2ccccc12.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine?
The InChIKey is LLIBHQGVCUNBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-6-3-7-14-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,9,14H,3,6-8H2.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine?
N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine has a molecular weight of 223.70 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine is sourced from PubChem (CID 115215675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).