N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline

C16H14ClNO — CID 107630587

IUPACN-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline
SMILESCc1ccc(Cl)c(NCc2coc3ccccc23)c1
InChIInChI=1S/C16H14ClNO/c1-11-6-7-14(17)15(8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10,18H,9H2,1H3
InChIKeySMELLMBJABNHQS-UHFFFAOYSA-N
MW271.75 g/mol
LogP5.01
Rot. Bonds3

About N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline

N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline (PubChem CID 107630587) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline
PubChem CID107630587
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC NameN-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline
SMILESCc1ccc(Cl)c(NCc2coc3ccccc23)c1
InChIInChI=1S/C16H14ClNO/c1-11-6-7-14(17)15(8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10,18H,9H2,1H3
InChIKeySMELLMBJABNHQS-UHFFFAOYSA-N
XLogP5.01
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.75
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-benzofuran-3-ylmethyl)-2-chloro-5-fluoroaniline
CID 107527339
N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methoxyaniline
CID 80701310
N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline
CID 80701190
3-(1-benzofuran-3-ylmethylamino)-4-chlorobenzamide
CID 80700592
N-(1-benzofuran-3-ylmethyl)-2-chloro-6-methylaniline
CID 80703405
N-benzyl-2-chloro-5-methylaniline
CID 83290853
N-(1-benzofuran-3-ylmethyl)-2-fluoroaniline
CID 80701548
2-chloro-5-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 107630492
N-(2-chlorophenyl)-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 2600753
N-(1-benzofuran-3-ylmethyl)-1-(2-chlorophenyl)methanamine
CID 78963648
2-chloro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053971
2-chloro-6-[(2-chloro-5-methylanilino)methyl]phenol
CID 107631121

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline (CID 107630587) is N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline is Cc1ccc(Cl)c(NCc2coc3ccccc23)c1.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline?
The InChIKey is SMELLMBJABNHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11-6-7-14(17)15(8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10,18H,9H2,1H3.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline?
N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline has a molecular weight of 271.75 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline is sourced from PubChem (CID 107630587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).