1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine

C16H16ClNO2 — CID 28643591

IUPAC1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
SMILESClc1cccc(CNCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H16ClNO2/c17-14-3-1-2-12(8-14)10-18-11-13-4-5-15-16(9-13)20-7-6-19-15/h1-5,8-9,18H,6-7,10-11H2
InChIKeyRYARFOAQUGIAEL-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.40
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine

1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine (PubChem CID 28643591) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
PubChem CID28643591
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine
SMILESClc1cccc(CNCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H16ClNO2/c17-14-3-1-2-12(8-14)10-18-11-13-4-5-15-16(9-13)20-7-6-19-15/h1-5,8-9,18H,6-7,10-11H2
InChIKeyRYARFOAQUGIAEL-UHFFFAOYSA-N
XLogP3.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 134033259
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
6-chloro-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674541
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol
CID 115950991
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437826
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine?
The IUPAC name of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine (CID 28643591) is 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine is Clc1cccc(CNCc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine?
The InChIKey is RYARFOAQUGIAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c17-14-3-1-2-12(8-14)10-18-11-13-4-5-15-16(9-13)20-7-6-19-15/h1-5,8-9,18H,6-7,10-11H2.
What are the key properties of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine?
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine has a molecular weight of 289.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methanamine is sourced from PubChem (CID 28643591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).