N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine

C13H22ClNOS — CID 102765218

IUPACN-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine
SMILESCc1cc(CCOCCNCC(C)C)sc1Cl
InChIInChI=1S/C13H22ClNOS/c1-10(2)9-15-5-7-16-6-4-12-8-11(3)13(14)17-12/h8,10,15H,4-7,9H2,1-3H3
InChIKeyDVGULNFBMUEDTB-UHFFFAOYSA-N
MW275.84 g/mol
LogP3.51
Rot. Bonds8

About N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine

N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine (PubChem CID 102765218) has the molecular formula C13H22ClNOS and a molecular weight of 275.84 g/mol. Its IUPAC name is N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine
PubChem CID102765218
Molecular FormulaC13H22ClNOS
Molecular Weight275.84 g/mol
Exact Mass275.11
IUPAC NameN-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine
SMILESCc1cc(CCOCCNCC(C)C)sc1Cl
InChIInChI=1S/C13H22ClNOS/c1-10(2)9-15-5-7-16-6-4-12-8-11(3)13(14)17-12/h8,10,15H,4-7,9H2,1-3H3
InChIKeyDVGULNFBMUEDTB-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.84
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]cyclopropanamine
CID 102765255
2-methyl-N-[2-[2-(2,3,4,5,6-pentamethylphenyl)ethoxy]ethyl]propan-1-amine
CID 65303494
N-[2-[2-(4-methoxy-3-methylphenyl)ethoxy]ethyl]-2-methylpropan-1-amine
CID 65303024
N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine
CID 80532540
4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55221312
5-(5-chloro-4-methylthiophen-2-yl)-3-methylpentan-1-amine
CID 102765223
2-methyl-N-[2-[2-(2-methylpropoxy)ethoxy]ethyl]propan-1-amine
CID 106449858
(2S)-1-[2-[2-(2-methylpropylamino)ethoxy]ethylamino]propane-2-thiol
CID 167242879
N-[2-(3,4-dichlorophenoxy)ethyl]-2-methylpropan-1-amine
CID 62484692
N-(2-ethoxyethyl)-2-methylpropan-1-amine
CID 43387935
N-[2-[2-(3-fluoro-4-methoxyphenyl)ethoxy]ethyl]-2-methylpropan-1-amine
CID 65303172
2-methyl-N-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethyl]propan-1-amine
CID 146640685

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine (CID 102765218) is N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine is Cc1cc(CCOCCNCC(C)C)sc1Cl.
What is the InChIKey of N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine?
The InChIKey is DVGULNFBMUEDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNOS/c1-10(2)9-15-5-7-16-6-4-12-8-11(3)13(14)17-12/h8,10,15H,4-7,9H2,1-3H3.
What are the key properties of N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine?
N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine has a molecular weight of 275.84 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 102765218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).