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

C14H20ClNO — CID 65446335

IUPAC3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
SMILESCC(Cl)CCNCCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H20ClNO/c1-11(15)4-7-16-8-5-12-2-3-14-13(10-12)6-9-17-14/h2-3,10-11,16H,4-9H2,1H3
InChIKeyBRAMBFPVNCHMGH-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.77
Rot. Bonds6

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

3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine (PubChem CID 65446335) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
PubChem CID65446335
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
SMILESCC(Cl)CCNCCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H20ClNO/c1-11(15)4-7-16-8-5-12-2-3-14-13(10-12)6-9-17-14/h2-3,10-11,16H,4-9H2,1H3
InChIKeyBRAMBFPVNCHMGH-UHFFFAOYSA-N
XLogP2.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.77
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

4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 65445582
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]-3-methylbutane-1,3-diamine
CID 115200827
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)ethanamine
CID 65431785
1-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propan-2-amine
CID 107859705
2-(1-chloroethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 65446524
(1S)-1-(2-chlorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 81375305
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-methylcyclobutyl)methyl]ethanamine
CID 106813163
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]pentan-2-ol
CID 113376192
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine?
The IUPAC name of 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine (CID 65446335) is 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine is CC(Cl)CCNCCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine?
The InChIKey is BRAMBFPVNCHMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11(15)4-7-16-8-5-12-2-3-14-13(10-12)6-9-17-14/h2-3,10-11,16H,4-9H2,1H3.
What are the key properties of 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine?
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine has a molecular weight of 253.77 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine is sourced from PubChem (CID 65446335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).