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

C17H18ClNO2 — CID 66391442

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCC2Cc3cc(Cl)ccc3O2)c(C)c1
InChIInChI=1S/C17H18ClNO2/c1-11-7-14(20-2)4-5-16(11)19-10-15-9-12-8-13(18)3-6-17(12)21-15/h3-8,15,19H,9-10H2,1-2H3
InChIKeyMZTGTDZBVAKGGK-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.07
Rot. Bonds4

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

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline (PubChem CID 66391442) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline
PubChem CID66391442
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline
SMILESCOc1ccc(NCC2Cc3cc(Cl)ccc3O2)c(C)c1
InChIInChI=1S/C17H18ClNO2/c1-11-7-14(20-2)4-5-16(11)19-10-15-9-12-8-13(18)3-6-17(12)21-15/h3-8,15,19H,9-10H2,1-2H3
InChIKeyMZTGTDZBVAKGGK-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline
CID 107635356
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-chloro-5-methoxyaniline
CID 66393952
2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362326
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
CID 66391403
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 66391204
N-(4-chloro-2-methylphenyl)-4-methoxy-2-methylaniline
CID 139611066
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392577
5-chloro-N-(4-methoxy-2-methylphenyl)-2,3-dihydro-1H-inden-2-amine
CID 115349039
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 23244646

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline (CID 66391442) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline is COc1ccc(NCC2Cc3cc(Cl)ccc3O2)c(C)c1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline?
The InChIKey is MZTGTDZBVAKGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-7-14(20-2)4-5-16(11)19-10-15-9-12-8-13(18)3-6-17(12)21-15/h3-8,15,19H,9-10H2,1-2H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline has a molecular weight of 303.79 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methoxy-2-methylaniline is sourced from PubChem (CID 66391442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).