6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C17H18ClNO2 — CID 63428335

IUPAC6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cc(C)cc(CNc2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C17H18ClNO2/c1-11-5-12(2)7-13(6-11)10-19-15-9-17-16(8-14(15)18)20-3-4-21-17/h5-9,19H,3-4,10H2,1-2H3
InChIKeyHBPJQYFZGNNXQQ-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.34
Rot. Bonds3

About 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 63428335) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID63428335
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCc1cc(C)cc(CNc2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C17H18ClNO2/c1-11-5-12(2)7-13(6-11)10-19-15-9-17-16(8-14(15)18)20-3-4-21-17/h5-9,19H,3-4,10H2,1-2H3
InChIKeyHBPJQYFZGNNXQQ-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-(pyrimidin-5-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62759342
2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline
CID 63419324
6-chloro-N-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 78997462
6-chloro-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674541
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82995174
6-chloro-N-[(1-propylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103880772
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674460
6-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79578715
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
CID 60868600
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 63428335) is 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Cc1cc(C)cc(CNc2cc3c(cc2Cl)OCCO3)c1.
What is the InChIKey of 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is HBPJQYFZGNNXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-5-12(2)7-13(6-11)10-19-15-9-17-16(8-14(15)18)20-3-4-21-17/h5-9,19H,3-4,10H2,1-2H3.
What are the key properties of 6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[(3,5-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-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 63428335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).