6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C17H18ClNO2 — CID 78997462

IUPAC6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cccc(C)c1CNc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H18ClNO2/c1-11-4-3-5-12(2)13(11)10-19-15-9-17-16(8-14(15)18)20-6-7-21-17/h3-5,8-9,19H,6-7,10H2,1-2H3
InChIKeyCAJHOKOWILSFDH-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.34
Rot. Bonds3

About 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 78997462) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID78997462
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cccc(C)c1CNc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C17H18ClNO2/c1-11-4-3-5-12(2)13(11)10-19-15-9-17-16(8-14(15)18)20-6-7-21-17/h3-5,8-9,19H,6-7,10H2,1-2H3
InChIKeyCAJHOKOWILSFDH-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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

6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335
6-chloro-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674541
6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63667887
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82995174
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674460
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 104815788
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
6-chloro-N-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62759342
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79578715
6-chloro-N-[(3-methylthiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 43685815
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 36916922
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 78997462) is 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1cccc(C)c1CNc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is CAJHOKOWILSFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-4-3-5-12(2)13(11)10-19-15-9-17-16(8-14(15)18)20-6-7-21-17/h3-5,8-9,19H,6-7,10H2,1-2H3.
What are the key properties of 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 303.79 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 78997462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).