1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine

C12H19ClN2OS — CID 114466541

IUPAC1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine
SMILESC=C(C)COCCNC(CN)c1cc(Cl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-9(2)7-16-4-3-15-11(6-14)12-5-10(13)8-17-12/h5,8,11,15H,1,3-4,6-7,14H2,2H3
InChIKeyLWVQHOLVECCPBY-UHFFFAOYSA-N
MW274.82 g/mol
LogP2.58
Rot. Bonds8

About 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine

1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine (PubChem CID 114466541) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine
PubChem CID114466541
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC Name1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine
SMILESC=C(C)COCCNC(CN)c1cc(Cl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-9(2)7-16-4-3-15-11(6-14)12-5-10(13)8-17-12/h5,8,11,15H,1,3-4,6-7,14H2,2H3
InChIKeyLWVQHOLVECCPBY-UHFFFAOYSA-N
XLogP2.58
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-chlorothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanamide
CID 99841243
N-[(4-chlorothiophen-2-yl)methyl]-3-methyloxetan-3-amine
CID 137956793
1-(5-chlorothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 61490570
1-(5-chlorothiophen-2-yl)-N-[2-(trifluoromethoxy)ethyl]ethanamine
CID 65805391
N-[(4-chlorothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 79427263
1-(5-chlorothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
CID 102978085
N-[(4-chlorothiophen-2-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 107166911
(2S)-4-[(5-chlorothiophen-2-yl)methyl]-N-methylmorpholin-2-amine
CID 153724648
N'-[1-(4-chlorothiophen-2-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 172563107
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
N-[(5-chlorothiophen-2-yl)methyl]-2-morpholin-4-ylethanamine
CID 28583133
N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-2-morpholin-4-ylpropan-1-amine
CID 28643425

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine?
The IUPAC name of 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine (CID 114466541) is 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine?
The canonical SMILES for 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine is C=C(C)COCCNC(CN)c1cc(Cl)cs1.
What is the InChIKey of 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine?
The InChIKey is LWVQHOLVECCPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-9(2)7-16-4-3-15-11(6-14)12-5-10(13)8-17-12/h5,8,11,15H,1,3-4,6-7,14H2,2H3.
What are the key properties of 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine?
1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine has a molecular weight of 274.82 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorothiophen-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 114466541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).