3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine

C16H24ClNO — CID 65446522

IUPAC3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
SMILESCCC(CC)(CCl)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H24ClNO/c1-3-16(4-2,12-17)18-9-7-13-5-6-15-14(11-13)8-10-19-15/h5-6,11,18H,3-4,7-10,12H2,1-2H3
InChIKeySNOBDTFRDQLKOJ-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.55
Rot. Bonds7

About 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine

3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine (PubChem CID 65446522) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
PubChem CID65446522
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
SMILESCCC(CC)(CCl)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H24ClNO/c1-3-16(4-2,12-17)18-9-7-13-5-6-15-14(11-13)8-10-19-15/h5-6,11,18H,3-4,7-10,12H2,1-2H3
InChIKeySNOBDTFRDQLKOJ-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866852
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylbut-3-yn-2-amine
CID 65446355
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]pentan-3-ol
CID 65446932
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115756831
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 65445582
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpropan-1-amine
CID 65446095
5-[2-(dimethylsulfamoylamino)ethyl]-2,3-dihydro-1-benzofuran
CID 110792417
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 114757582
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine
CID 115200827
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)ethanamine
CID 65431785
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-methylcyclobutyl)methyl]ethanamine
CID 106813163

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine?
The IUPAC name of 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine (CID 65446522) is 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine.
What is the SMILES notation for 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine?
The canonical SMILES for 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine is CCC(CC)(CCl)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine?
The InChIKey is SNOBDTFRDQLKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-3-16(4-2,12-17)18-9-7-13-5-6-15-14(11-13)8-10-19-15/h5-6,11,18H,3-4,7-10,12H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine?
3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine has a molecular weight of 281.83 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine is sourced from PubChem (CID 65446522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).