N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C17H18ClNO2 — CID 106816117

IUPACN-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCc1ccc(CNCc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-12-2-3-13(8-15(12)18)10-19-11-14-4-5-16-17(9-14)21-7-6-20-16/h2-5,8-9,19H,6-7,10-11H2,1H3
InChIKeyZHWRXKSTJSHTLY-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.71
Rot. Bonds4

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

N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 106816117) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID106816117
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCc1ccc(CNCc2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-12-2-3-13(8-15(12)18)10-19-11-14-4-5-16-17(9-14)21-7-6-20-16/h2-5,8-9,19H,6-7,10-11H2,1H3
InChIKeyZHWRXKSTJSHTLY-UHFFFAOYSA-N
XLogP3.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 60658379
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
CID 28643591
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]methanamine
CID 28643467
N-[(5-chlorofuran-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 60659002
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809733
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305688
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 106816117) is N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is Cc1ccc(CNCc2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is ZHWRXKSTJSHTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12-2-3-13(8-15(12)18)10-19-11-14-4-5-16-17(9-14)21-7-6-20-16/h2-5,8-9,19H,6-7,10-11H2,1H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 303.79 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 106816117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).