N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine

C16H22N2OS — CID 62553661

IUPACN'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCOc1ccc(N(C)CCNCc2ccc(C)s2)cc1
InChIInChI=1S/C16H22N2OS/c1-13-4-9-16(20-13)12-17-10-11-18(2)14-5-7-15(19-3)8-6-14/h4-9,17H,10-12H2,1-3H3
InChIKeyLIZMCTKULAGOFK-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.29
Rot. Bonds7

About N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine

N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine (PubChem CID 62553661) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
PubChem CID62553661
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCOc1ccc(N(C)CCNCc2ccc(C)s2)cc1
InChIInChI=1S/C16H22N2OS/c1-13-4-9-16(20-13)12-17-10-11-18(2)14-5-7-15(19-3)8-6-14/h4-9,17H,10-12H2,1-3H3
InChIKeyLIZMCTKULAGOFK-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(furan-3-ylmethyl)-N'-(4-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 62554647
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 62554583
N-(2-methoxyethyl)-N'-(4-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 62573488
N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 4720465
N'-(4-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 62554288
2-(2-bromo-4-methoxyphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 104708530
(1R)-1-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 81370537
1-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62048402
N-[2-(4-methoxy-N-methylanilino)ethyl]methanesulfonamide
CID 56919929
methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate
CID 43139690
N-(2-methoxyethyl)-N'-(4-methoxyphenyl)-N'-methylpropane-1,3-diamine
CID 62562567
2-[4-(2-methoxyethyl)phenoxy]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62597904

Frequently Asked Questions

What is the IUPAC name of N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine (CID 62553661) is N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine is COc1ccc(N(C)CCNCc2ccc(C)s2)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is LIZMCTKULAGOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-13-4-9-16(20-13)12-17-10-11-18(2)14-5-7-15(19-3)8-6-14/h4-9,17H,10-12H2,1-3H3.
What are the key properties of N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 290.43 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 62553661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).