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

C18H20ClNO — CID 65446524

IUPAC2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
SMILESCC(Cl)c1ccccc1NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H20ClNO/c1-13(19)16-4-2-3-5-17(16)20-10-8-14-6-7-18-15(12-14)9-11-21-18/h2-7,12-13,20H,8-11H2,1H3
InChIKeyDUVOATZTSBAYAQ-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.58
Rot. Bonds5

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

2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline (PubChem CID 65446524) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
PubChem CID65446524
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
SMILESCC(Cl)c1ccccc1NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H20ClNO/c1-13(19)16-4-2-3-5-17(16)20-10-8-14-6-7-18-15(12-14)9-11-21-18/h2-7,12-13,20H,8-11H2,1H3
InChIKeyDUVOATZTSBAYAQ-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.58
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-propan-2-ylaniline
CID 65430651
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-propan-2-ylaniline
CID 43804020
2,3-dichloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 65431408
(1S)-1-(2-chlorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 81375305
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
CID 65446335
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 65431040
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,3,4-trifluoroaniline
CID 65430652
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-fluoro-4-methylaniline
CID 65431409
2-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-fluoroaniline
CID 65431418
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,6-difluoroaniline
CID 65429911
1-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propan-2-amine
CID 107859705

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The IUPAC name of 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline (CID 65446524) is 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline is CC(Cl)c1ccccc1NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
The InChIKey is DUVOATZTSBAYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-13(19)16-4-2-3-5-17(16)20-10-8-14-6-7-18-15(12-14)9-11-21-18/h2-7,12-13,20H,8-11H2,1H3.
What are the key properties of 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline?
2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline has a molecular weight of 301.82 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline is sourced from PubChem (CID 65446524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).