4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine

C13H18ClNO — CID 83186640

IUPAC4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine
SMILESCC(CCCl)NCC1Cc2ccccc2O1
InChIInChI=1S/C13H18ClNO/c1-10(6-7-14)15-9-12-8-11-4-2-3-5-13(11)16-12/h2-5,10,12,15H,6-9H2,1H3
InChIKeyQDYDTWQUAPYZOG-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.60
Rot. Bonds5

About 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine

4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine (PubChem CID 83186640) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine
PubChem CID83186640
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine
SMILESCC(CCCl)NCC1Cc2ccccc2O1
InChIInChI=1S/C13H18ClNO/c1-10(6-7-14)15-9-12-8-11-4-2-3-5-13(11)16-12/h2-5,10,12,15H,6-9H2,1H3
InChIKeyQDYDTWQUAPYZOG-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.60
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

3-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 66349179
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)hexan-2-amine
CID 54895979
(2S)-2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)propane-1,2-diamine
CID 104867584
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethoxypropan-2-amine
CID 66347030
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butanamide
CID 115676291
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-phenylethanamine
CID 79036025
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
1-(5-bromofuran-2-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 104652832
1-(4-bromo-2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 82777884
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(1-methylpiperidin-4-yl)ethanamine
CID 61003470
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 61004141
1-(azepan-2-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)propan-2-amine
CID 79539978

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine (CID 83186640) is 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine is CC(CCCl)NCC1Cc2ccccc2O1.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine?
The InChIKey is QDYDTWQUAPYZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(6-7-14)15-9-12-8-11-4-2-3-5-13(11)16-12/h2-5,10,12,15H,6-9H2,1H3.
What are the key properties of 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine?
4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine has a molecular weight of 239.75 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 83186640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).