3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine

C17H29N3S — CID 43106395

IUPAC3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCSc1ccc(C(C)NCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C17H29N3S/c1-15(16-5-7-17(21-3)8-6-16)18-9-4-10-20-13-11-19(2)12-14-20/h5-8,15,18H,4,9-14H2,1-3H3
InChIKeyPMFVTSBRIKSGKG-UHFFFAOYSA-N
MW307.51 g/mol
LogP2.70
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine

3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 43106395) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID43106395
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCSc1ccc(C(C)NCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C17H29N3S/c1-15(16-5-7-17(21-3)8-6-16)18-9-4-10-20-13-11-19(2)12-14-20/h5-8,15,18H,4,9-14H2,1-3H3
InChIKeyPMFVTSBRIKSGKG-UHFFFAOYSA-N
XLogP2.70
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 60890077
N-[(1R)-1-(4-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657866
1-(4-methylsulfanylphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 54932119
3-morpholin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43205019
N-(1-pyridin-4-ylethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 43203851
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
3-pyrrolidin-1-yl-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62091363
3-(4-methylpiperazin-1-yl)-N-[1-(2-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 106756945
N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
CID 103903628
5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine
CID 115517454
N-[1-(4-bromophenyl)ethyl]-3-morpholin-4-ylpropan-1-amine
CID 43204957
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
CID 124625047

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine (CID 43106395) is 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine is CSc1ccc(C(C)NCCCN2CCN(C)CC2)cc1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is PMFVTSBRIKSGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-15(16-5-7-17(21-3)8-6-16)18-9-4-10-20-13-11-19(2)12-14-20/h5-8,15,18H,4,9-14H2,1-3H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 307.51 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 43106395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).