N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C14H14ClNO2S — CID 28643615

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESClc1ccc(CNCc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C14H14ClNO2S/c15-14-4-2-11(19-14)9-16-8-10-1-3-12-13(7-10)18-6-5-17-12/h1-4,7,16H,5-6,8-9H2
InChIKeyWNVRXAICUPULND-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.46
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 28643615) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID28643615
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESClc1ccc(CNCc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C14H14ClNO2S/c15-14-4-2-11(19-14)9-16-8-10-1-3-12-13(7-10)18-6-5-17-12/h1-4,7,16H,5-6,8-9H2
InChIKeyWNVRXAICUPULND-UHFFFAOYSA-N
XLogP3.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 33410773
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55456845
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
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35603405
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 62047154
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803
N-[(5-chlorofuran-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 60659002
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
6-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674460

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 28643615) is N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is Clc1ccc(CNCc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is WNVRXAICUPULND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c15-14-4-2-11(19-14)9-16-8-10-1-3-12-13(7-10)18-6-5-17-12/h1-4,7,16H,5-6,8-9H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 295.79 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 28643615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).