1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine

C17H18ClNO2 — CID 106857438

IUPAC1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCCO2)c1ccc(C)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-11-3-5-13(14(18)9-11)17(19-2)12-4-6-15-16(10-12)21-8-7-20-15/h3-6,9-10,17,19H,7-8H2,1-2H3
InChIKeyJECAZQBTYROZRG-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.73
Rot. Bonds3

About 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine

1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine (PubChem CID 106857438) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
PubChem CID106857438
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)OCCO2)c1ccc(C)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-11-3-5-13(14(18)9-11)17(19-2)12-4-6-15-16(10-12)21-8-7-20-15/h3-6,9-10,17,19H,7-8H2,1-2H3
InChIKeyJECAZQBTYROZRG-UHFFFAOYSA-N
XLogP3.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483271
1-(4-bromo-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43629800
1-(2-chloro-4-methylphenyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 106857539
1-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483343
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43482090
1-(4-tert-butylphenyl)-1-(2-chloro-4-methylphenyl)-N-methylmethanamine
CID 106857422
1-(2-chloro-4-methylphenyl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 106857455
1-(5-chlorofuran-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 106684105
1-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)-N-methylmethanamine
CID 106857074
1-(4-bromo-2-chlorophenyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 43805217
1-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43481461

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine (CID 106857438) is 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine is CNC(c1ccc2c(c1)OCCO2)c1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
The InChIKey is JECAZQBTYROZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-3-5-13(14(18)9-11)17(19-2)12-4-6-15-16(10-12)21-8-7-20-15/h3-6,9-10,17,19H,7-8H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine?
1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine has a molecular weight of 303.79 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine is sourced from PubChem (CID 106857438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).