N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine

C19H18ClNO3S — CID 18087104

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine
SMILESClc1cc(CN(Cc2ccco2)Cc2cccs2)cc2c1OCCO2
InChIInChI=1S/C19H18ClNO3S/c20-17-9-14(10-18-19(17)24-7-6-23-18)11-21(12-15-3-1-5-22-15)13-16-4-2-8-25-16/h1-5,8-10H,6-7,11-13H2
InChIKeyOLRMAYQIDJYOSA-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.97
Rot. Bonds6

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 18087104) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine
PubChem CID18087104
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine
SMILESClc1cc(CN(Cc2ccco2)Cc2cccs2)cc2c1OCCO2
InChIInChI=1S/C19H18ClNO3S/c20-17-9-14(10-18-19(17)24-7-6-23-18)11-21(12-15-3-1-5-22-15)13-16-4-2-8-25-16/h1-5,8-10H,6-7,11-13H2
InChIKeyOLRMAYQIDJYOSA-UHFFFAOYSA-N
XLogP4.97
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine (CID 18087104) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine is Clc1cc(CN(Cc2ccco2)Cc2cccs2)cc2c1OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is OLRMAYQIDJYOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c20-17-9-14(10-18-19(17)24-7-6-23-18)11-21(12-15-3-1-5-22-15)13-16-4-2-8-25-16/h1-5,8-10H,6-7,11-13H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 375.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 18087104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).