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

C16H16ClNO2 — CID 63194485

IUPAC(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCc1ccc(C(N)c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C16H16ClNO2/c1-10-2-3-11(8-13(10)17)16(18)12-4-5-14-15(9-12)20-7-6-19-14/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyYHCWTJPDELDPQF-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.47
Rot. Bonds2

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

(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 63194485) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID63194485
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCc1ccc(C(N)c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C16H16ClNO2/c1-10-2-3-11(8-13(10)17)16(18)12-4-5-14-15(9-12)20-7-6-19-14/h2-5,8-9,16H,6-7,18H2,1H3
InChIKeyYHCWTJPDELDPQF-UHFFFAOYSA-N
XLogP3.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxy-4-methylphenyl)methanamine
CID 43186694
(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 103215186
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 43629713
2,3-dihydro-1,4-benzodioxin-6-yl-(2,5-dimethylfuran-3-yl)methanamine
CID 43463994
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylfuran-3-yl)methanamine
CID 43384340
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-methylphenyl)methanol
CID 63195028

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 63194485) is (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is Cc1ccc(C(N)c2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is YHCWTJPDELDPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-2-3-11(8-13(10)17)16(18)12-4-5-14-15(9-12)20-7-6-19-14/h2-5,8-9,16H,6-7,18H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 289.76 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 63194485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).