N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine

C13H17ClN2OS — CID 62555017

IUPACN'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
SMILESCN(CCNCc1ccoc1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN2OS/c1-16(9-12-2-3-13(14)18-12)6-5-15-8-11-4-7-17-10-11/h2-4,7,10,15H,5-6,8-9H2,1H3
InChIKeyAIPMFEAQJTYREG-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.22
Rot. Bonds7

About N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine

N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine (PubChem CID 62555017) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
PubChem CID62555017
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
SMILESCN(CCNCc1ccoc1)Cc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN2OS/c1-16(9-12-2-3-13(14)18-12)6-5-15-8-11-4-7-17-10-11/h2-4,7,10,15H,5-6,8-9H2,1H3
InChIKeyAIPMFEAQJTYREG-UHFFFAOYSA-N
XLogP3.22
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62554030
N'-[(4-chlorophenyl)methyl]-N-[(5-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 62556355
N-(furan-3-ylmethyl)-N'-methyl-N'-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
CID 63864393
N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 63726347
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propylethane-1,2-diamine
CID 62559997
N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 63026368
N-(furan-2-ylmethyl)-N'-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
CID 62558206
N'-(furan-3-ylmethyl)-N'-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62558554
N-[2-(diethylamino)ethyl]-N'-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
CID 62557516
N-(furan-3-ylmethyl)-N'-methyl-N'-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 62576103
N-(furan-3-ylmethyl)-N'-methyl-N'-[(1-methylpiperidin-4-yl)methyl]ethane-1,2-diamine
CID 55175004
N-[[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]methyl]ethanamine
CID 107556200

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine (CID 62555017) is N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine is CN(CCNCc1ccoc1)Cc1ccc(Cl)s1.
What is the InChIKey of N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine?
The InChIKey is AIPMFEAQJTYREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-16(9-12-2-3-13(14)18-12)6-5-15-8-11-4-7-17-10-11/h2-4,7,10,15H,5-6,8-9H2,1H3.
What are the key properties of N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine?
N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine has a molecular weight of 284.81 g/mol, XLogP of 3.22, 7 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]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62555017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).