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

C16H21ClN2OS — CID 61438444

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine
SMILESCCOc1cccc(C(CN)N(C)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C16H21ClN2OS/c1-3-20-13-6-4-5-12(9-13)15(10-18)19(2)11-14-7-8-16(17)21-14/h4-9,15H,3,10-11,18H2,1-2H3
InChIKeyZEPPEEYDAGSYSG-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.93
Rot. Bonds7

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

N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine (PubChem CID 61438444) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine
PubChem CID61438444
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine
SMILESCCOc1cccc(C(CN)N(C)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C16H21ClN2OS/c1-3-20-13-6-4-5-12(9-13)15(10-18)19(2)11-14-7-8-16(17)21-14/h4-9,15H,3,10-11,18H2,1-2H3
InChIKeyZEPPEEYDAGSYSG-UHFFFAOYSA-N
XLogP3.93
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61438832
1-(3-ethoxyphenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethane-1,2-diamine
CID 60871994
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dichlorophenyl)-N-methylethane-1,2-diamine
CID 61438735
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-difluorophenyl)-N-methylethane-1,2-diamine
CID 61438787
N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-methylethane-1,2-diamine
CID 65096619
N-[(5-chlorothiophen-2-yl)methyl]-1-(furan-2-yl)-N-methylethane-1,2-diamine
CID 61438216
N-(cyclopentylmethyl)-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine
CID 63632101
2-N-[(5-chlorothiophen-2-yl)methyl]-2-N,3-dimethylpentane-1,2-diamine
CID 61438257
N-[(4-chlorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 61415124
1-(3-ethoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 60874089
2-(5-chlorothiophen-2-yl)-2-(3-ethoxyphenoxy)ethanamine
CID 62338444
1-(3-ethoxyphenyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]ethane-1,2-diamine
CID 79303043

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine (CID 61438444) is N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine is CCOc1cccc(C(CN)N(C)Cc2ccc(Cl)s2)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine?
The InChIKey is ZEPPEEYDAGSYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-3-20-13-6-4-5-12(9-13)15(10-18)19(2)11-14-7-8-16(17)21-14/h4-9,15H,3,10-11,18H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine has a molecular weight of 324.88 g/mol, XLogP of 3.93, 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]-1-(3-ethoxyphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 61438444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).