N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine

C17H29N3S — CID 82888283

IUPACN-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCCN2CCN(C)CC2)c1
InChIInChI=1S/C17H29N3S/c1-15(2)18-14-16-5-4-6-17(13-16)21-12-11-20-9-7-19(3)8-10-20/h4-6,13,15,18H,7-12,14H2,1-3H3
InChIKeyGRQOQAJJWODZCL-UHFFFAOYSA-N
MW307.51 g/mol
LogP2.52
Rot. Bonds7

About N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine

N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 82888283) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID82888283
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCCN2CCN(C)CC2)c1
InChIInChI=1S/C17H29N3S/c1-15(2)18-14-16-5-4-6-17(13-16)21-12-11-20-9-7-19(3)8-10-20/h4-6,13,15,18H,7-12,14H2,1-3H3
InChIKeyGRQOQAJJWODZCL-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66349249
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
CID 66348467
N-ethyl-1-[3-(2-piperidin-1-ylethylsulfanyl)phenyl]ethanamine
CID 64666998
N-cyclopropyl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66347114
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[3-(2-pyrrolidin-1-ylethoxymethyl)phenyl]methyl]propan-2-amine
CID 62460740
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine (CID 82888283) is N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(SCCN2CCN(C)CC2)c1.
What is the InChIKey of N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is GRQOQAJJWODZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-15(2)18-14-16-5-4-6-17(13-16)21-12-11-20-9-7-19(3)8-10-20/h4-6,13,15,18H,7-12,14H2,1-3H3.
What are the key properties of N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 307.51 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 82888283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).