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

C16H14ClNO — CID 80701190

IUPACN-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1coc2ccccc12
InChIInChI=1S/C16H14ClNO/c1-11-14(17)6-4-7-15(11)18-9-12-10-19-16-8-3-2-5-13(12)16/h2-8,10,18H,9H2,1H3
InChIKeyBSNPDAWQDJVCDH-UHFFFAOYSA-N
MW271.75 g/mol
LogP5.01
Rot. Bonds3

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

N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline (PubChem CID 80701190) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline
PubChem CID80701190
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC NameN-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1coc2ccccc12
InChIInChI=1S/C16H14ClNO/c1-11-14(17)6-4-7-15(11)18-9-12-10-19-16-8-3-2-5-13(12)16/h2-8,10,18H,9H2,1H3
InChIKeyBSNPDAWQDJVCDH-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

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CID 80703405
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N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methylaniline
CID 107630587
N-(1-benzofuran-3-ylmethyl)-2-fluoroaniline
CID 80701548
N-(1-benzofuran-3-ylmethyl)-2-chloro-5-fluoroaniline
CID 107527339
N-(1-benzofuran-3-ylmethyl)-1-(2-chlorophenyl)methanamine
CID 78963648
N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methoxyaniline
CID 80701310
2-[2-(1-benzofuran-3-ylmethylamino)phenyl]acetamide
CID 80700430
N-(1-benzofuran-3-ylmethyl)-2-propan-2-yloxyaniline
CID 80700432
3-(1-benzofuran-3-ylmethylamino)-4-chlorobenzamide
CID 80700592
methyl 2-(1-benzofuran-3-ylmethylamino)benzoate
CID 80701199
2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile
CID 115129363

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline (CID 80701190) is N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline is Cc1c(Cl)cccc1NCc1coc2ccccc12.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline?
The InChIKey is BSNPDAWQDJVCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11-14(17)6-4-7-15(11)18-9-12-10-19-16-8-3-2-5-13(12)16/h2-8,10,18H,9H2,1H3.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-3-chloro-2-methylaniline?
N-(1-benzofuran-3-ylmethyl)-3-chloro-2-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)-3-chloro-2-methylaniline is sourced from PubChem (CID 80701190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).