N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline

C17H18ClNO — CID 66391403

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCC2Cc3cc(Cl)ccc3O2)cc1C
InChIInChI=1S/C17H18ClNO/c1-11-3-5-15(7-12(11)2)19-10-16-9-13-8-14(18)4-6-17(13)20-16/h3-8,16,19H,9-10H2,1-2H3
InChIKeyNKSPJSTWWSWYAJ-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.37
Rot. Bonds3

About N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline (PubChem CID 66391403) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
PubChem CID66391403
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCC2Cc3cc(Cl)ccc3O2)cc1C
InChIInChI=1S/C17H18ClNO/c1-11-3-5-15(7-12(11)2)19-10-16-9-13-8-14(18)4-6-17(13)20-16/h3-8,16,19H,9-10H2,1-2H3
InChIKeyNKSPJSTWWSWYAJ-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 66391204
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392577
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline
CID 66392968
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539
3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362870
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline
CID 107635356
4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline
CID 114839479
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline
CID 66391442
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 66393777
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline (CID 66391403) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline is Cc1ccc(NCC2Cc3cc(Cl)ccc3O2)cc1C.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline?
The InChIKey is NKSPJSTWWSWYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-11-3-5-15(7-12(11)2)19-10-16-9-13-8-14(18)4-6-17(13)20-16/h3-8,16,19H,9-10H2,1-2H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline has a molecular weight of 287.79 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline is sourced from PubChem (CID 66391403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).