4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine

C13H18ClNO — CID 117352257

IUPAC4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine
SMILESCC1Cc2cc(Cl)cc(CCCCN)c2O1
InChIInChI=1S/C13H18ClNO/c1-9-6-11-8-12(14)7-10(13(11)16-9)4-2-3-5-15/h7-9H,2-6,15H2,1H3
InChIKeyJTWDPUIHQIIBGH-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.94
Rot. Bonds4

About 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine

4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine (PubChem CID 117352257) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine
PubChem CID117352257
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine
SMILESCC1Cc2cc(Cl)cc(CCCCN)c2O1
InChIInChI=1S/C13H18ClNO/c1-9-6-11-8-12(14)7-10(13(11)16-9)4-2-3-5-15/h7-9H,2-6,15H2,1H3
InChIKeyJTWDPUIHQIIBGH-UHFFFAOYSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)ethanamine
CID 83885675
4-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)butan-1-amine
CID 115349672
1-[(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperazine
CID 117420850
3-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117425281
2-(7-chloro-6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 83899169
7-(4-aminobutyl)-5-chloro-1,3-dihydroindol-2-one
CID 82190651
4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-1H-pyrazol-5-amine
CID 117377961
2-(2,7-dimethyl-2,3-dihydro-1-benzofuran-6-yl)ethanamine
CID 55254026
8-(4-aminobutyl)-6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 82190820
4-(2,5-dichloro-3-methoxyphenyl)butan-1-amine
CID 117372775
(2R)-5-chloro-2-methyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 124851061
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethanamine
CID 3951670

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine?
The IUPAC name of 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine (CID 117352257) is 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine.
What is the SMILES notation for 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine?
The canonical SMILES for 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine is CC1Cc2cc(Cl)cc(CCCCN)c2O1.
What is the InChIKey of 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine?
The InChIKey is JTWDPUIHQIIBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9-6-11-8-12(14)7-10(13(11)16-9)4-2-3-5-15/h7-9H,2-6,15H2,1H3.
What are the key properties of 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine?
4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine has a molecular weight of 239.75 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)butan-1-amine is sourced from PubChem (CID 117352257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).