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

C17H26ClNO — CID 65445941

IUPACN-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H26ClNO/c1-3-16(4-2)19(11-9-18)10-7-14-5-6-17-15(13-14)8-12-20-17/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyBHARUUFYQTVQBL-UHFFFAOYSA-N
MW295.85 g/mol
LogP3.89
Rot. Bonds8

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

N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine (PubChem CID 65445941) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
PubChem CID65445941
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC NameN-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H26ClNO/c1-3-16(4-2)19(11-9-18)10-7-14-5-6-17-15(13-14)8-12-20-17/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyBHARUUFYQTVQBL-UHFFFAOYSA-N
XLogP3.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 53.89
H-Bond Donors ≤ 50
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]-N'-pentan-3-ylethane-1,2-diamine
CID 65446713
N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohexanamine
CID 65445563
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpentan-3-amine
CID 65444946
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile
CID 115254139
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-ethylethane-1,2-diamine
CID 65431778
3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
CID 65446522
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
CID 117043556
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115756831

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine (CID 65445941) is N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine is CCC(CC)N(CCCl)CCc1ccc2c(c1)CCO2.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine?
The InChIKey is BHARUUFYQTVQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-3-16(4-2)19(11-9-18)10-7-14-5-6-17-15(13-14)8-12-20-17/h5-6,13,16H,3-4,7-12H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine?
N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine has a molecular weight of 295.85 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine is sourced from PubChem (CID 65445941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).