N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C23H22ClNO — CID 91313249

IUPACN-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCc1cc(Cl)ccc1-c1cccc2c1OC(CNCc1ccccc1)C2
InChIInChI=1S/C23H22ClNO/c1-16-12-19(24)10-11-21(16)22-9-5-8-18-13-20(26-23(18)22)15-25-14-17-6-3-2-4-7-17/h2-12,20,25H,13-15H2,1H3
InChIKeySWZKLLQVBAFMDP-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.41
Rot. Bonds5

About N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 91313249) has the molecular formula C23H22ClNO and a molecular weight of 363.89 g/mol. Its IUPAC name is N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID91313249
Molecular FormulaC23H22ClNO
Molecular Weight363.89 g/mol
Exact Mass363.14
IUPAC NameN-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCc1cc(Cl)ccc1-c1cccc2c1OC(CNCc1ccccc1)C2
InChIInChI=1S/C23H22ClNO/c1-16-12-19(24)10-11-21(16)22-9-5-8-18-13-20(26-23(18)22)15-25-14-17-6-3-2-4-7-17/h2-12,20,25H,13-15H2,1H3
InChIKeySWZKLLQVBAFMDP-UHFFFAOYSA-N
XLogP5.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 68964315
[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl] N-benzylcarbamate
CID 91531257
N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
[1-[7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-2-phenylethyl]carbamic acid
CID 68967619
N-methyl-1-[7-(4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964052
7-(2-chlorophenyl)-2-(2-phenylethyl)-2,3-dihydro-1-benzofuran
CID 69108274
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
benzyl N-[[7-(2,4,6-trichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599163
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
methyl N-benzyl-N-[[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 91356613
[1-[7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-3-phenylpropan-2-yl]carbamic acid
CID 68963634

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 91313249) is N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is Cc1cc(Cl)ccc1-c1cccc2c1OC(CNCc1ccccc1)C2.
What is the InChIKey of N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is SWZKLLQVBAFMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO/c1-16-12-19(24)10-11-21(16)22-9-5-8-18-13-20(26-23(18)22)15-25-14-17-6-3-2-4-7-17/h2-12,20,25H,13-15H2,1H3.
What are the key properties of N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 363.89 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[7-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 91313249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).