N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine

C13H29N3OS — CID 138727284

IUPACN-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine
SMILESCSCNCCOCCN1CCN(C(C)C)CC1
InChIInChI=1S/C13H29N3OS/c1-13(2)16-7-5-15(6-8-16)9-11-17-10-4-14-12-18-3/h13-14H,4-12H2,1-3H3
InChIKeyNMJUXGZTPNRWHZ-UHFFFAOYSA-N
MW275.46 g/mol
LogP0.94
Rot. Bonds9

About N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine

N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine (PubChem CID 138727284) has the molecular formula C13H29N3OS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine.

Molecular Properties

Compound NameN-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine
PubChem CID138727284
Molecular FormulaC13H29N3OS
Molecular Weight275.46 g/mol
Exact Mass275.20
IUPAC NameN-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine
SMILESCSCNCCOCCN1CCN(C(C)C)CC1
InChIInChI=1S/C13H29N3OS/c1-13(2)16-7-5-15(6-8-16)9-11-17-10-4-14-12-18-3/h13-14H,4-12H2,1-3H3
InChIKeyNMJUXGZTPNRWHZ-UHFFFAOYSA-N
XLogP0.94
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[2-[2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]propan-1-amine
CID 169019370
N-(2-methoxyethyl)-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
CID 55087286
3-methyl-N-[2-[2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethoxy]ethyl]butanamide
CID 164535761
N-[2-[2-[2-(4-ethylpiperazin-1-yl)ethoxy]ethoxy]ethyl]-2-methylpropan-1-amine
CID 148587851
N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethyl]propan-2-amine
CID 82891726
3-(4-propan-2-ylpiperazin-1-yl)-N-propylpropan-1-amine
CID 61387216
2-(2-pyrrolidin-1-ylethoxy)-N-[2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]ethyl]ethanamine
CID 118891597
2-methyl-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]propan-1-amine
CID 62433428
N-(2-methylpropyl)-8-(4-propan-2-ylpiperazin-1-yl)octan-1-amine
CID 174276401
1-methyl-4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazine
CID 170586361
1-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-propan-2-ylpiperazine
CID 155296815
O-methyl N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]carbamothioate
CID 88678315

Frequently Asked Questions

What is the IUPAC name of N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine?
The IUPAC name of N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine (CID 138727284) is N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine.
What is the SMILES notation for N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine?
The canonical SMILES for N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine is CSCNCCOCCN1CCN(C(C)C)CC1.
What is the InChIKey of N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine?
The InChIKey is NMJUXGZTPNRWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3OS/c1-13(2)16-7-5-15(6-8-16)9-11-17-10-4-14-12-18-3/h13-14H,4-12H2,1-3H3.
What are the key properties of N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine?
N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine has a molecular weight of 275.46 g/mol, XLogP of 0.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylsulfanylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]ethanamine is sourced from PubChem (CID 138727284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).