1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine

C18H16ClNO — CID 82764479

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine
SMILESClc1oc2ccccc2c1CNCC1Cc2ccccc21
InChIInChI=1S/C18H16ClNO/c19-18-16(15-7-3-4-8-17(15)21-18)11-20-10-13-9-12-5-1-2-6-14(12)13/h1-8,13,20H,9-11H2
InChIKeySUVHUCAGKUQWEA-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.52
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine (PubChem CID 82764479) has the molecular formula C18H16ClNO and a molecular weight of 297.78 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine
PubChem CID82764479
Molecular FormulaC18H16ClNO
Molecular Weight297.78 g/mol
Exact Mass297.09
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine
SMILESClc1oc2ccccc2c1CNCC1Cc2ccccc21
InChIInChI=1S/C18H16ClNO/c19-18-16(15-7-3-4-8-17(15)21-18)11-20-10-13-9-12-5-1-2-6-14(12)13/h1-8,13,20H,9-11H2
InChIKeySUVHUCAGKUQWEA-UHFFFAOYSA-N
XLogP4.52
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine with MolForge

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Related Compounds

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine
CID 63450258
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 115777591
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 82760463
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 82757959
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
3-[(2-chloro-1-benzofuran-3-yl)methylamino]cyclobutan-1-ol
CID 82760208
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
CID 62698294
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 82764642
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114615968

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine (CID 82764479) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine is Clc1oc2ccccc2c1CNCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine?
The InChIKey is SUVHUCAGKUQWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-18-16(15-7-3-4-8-17(15)21-18)11-20-10-13-9-12-5-1-2-6-14(12)13/h1-8,13,20H,9-11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine has a molecular weight of 297.78 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine is sourced from PubChem (CID 82764479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).