1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane

C24H33N5S — CID 142992054

IUPAC1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane
SMILESCC.CCNCc1cncc(-c2ccc(N)c(Nc3cccc(SC)c3N)c2)c1C
InChIInChI=1S/C22H27N5S.C2H6/c1-4-25-11-16-12-26-13-17(14(16)2)15-8-9-18(23)20(10-15)27-19-6-5-7-21(28-3)22(19)24;1-2/h5-10,12-13,25,27H,4,11,23-24H2,1-3H3;1-2H3
InChIKeySEOZVDGOHHSENK-UHFFFAOYSA-N
MW423.63 g/mol
LogP5.82
Rot. Bonds7

About 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane

1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane (PubChem CID 142992054) has the molecular formula C24H33N5S and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane.

Molecular Properties

Compound Name1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane
PubChem CID142992054
Molecular FormulaC24H33N5S
Molecular Weight423.63 g/mol
Exact Mass423.25
IUPAC Name1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane
SMILESCC.CCNCc1cncc(-c2ccc(N)c(Nc3cccc(SC)c3N)c2)c1C
InChIInChI=1S/C22H27N5S.C2H6/c1-4-25-11-16-12-26-13-17(14(16)2)15-8-9-18(23)20(10-15)27-19-6-5-7-21(28-3)22(19)24;1-2/h5-10,12-13,25,27H,4,11,23-24H2,1-3H3;1-2H3
InChIKeySEOZVDGOHHSENK-UHFFFAOYSA-N
XLogP5.82
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane?
The IUPAC name of 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane (CID 142992054) is 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane.
What is the SMILES notation for 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane?
The canonical SMILES for 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane is CC.CCNCc1cncc(-c2ccc(N)c(Nc3cccc(SC)c3N)c2)c1C.
What is the InChIKey of 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane?
The InChIKey is SEOZVDGOHHSENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S.C2H6/c1-4-25-11-16-12-26-13-17(14(16)2)15-8-9-18(23)20(10-15)27-19-6-5-7-21(28-3)22(19)24;1-2/h5-10,12-13,25,27H,4,11,23-24H2,1-3H3;1-2H3.
What are the key properties of 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane?
1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane has a molecular weight of 423.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-amino-5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]phenyl]-3-methylsulfanylbenzene-1,2-diamine;ethane is sourced from PubChem (CID 142992054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).