N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine

C12H22N2S — CID 65233196

IUPACN'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine
SMILESCCCC(CN)CNCc1ccc(C)s1
InChIInChI=1S/C12H22N2S/c1-3-4-11(7-13)8-14-9-12-6-5-10(2)15-12/h5-6,11,14H,3-4,7-9,13H2,1-2H3
InChIKeyJZNKIENVPXZUOA-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.52
Rot. Bonds7

About N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine

N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine (PubChem CID 65233196) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine
PubChem CID65233196
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine
SMILESCCCC(CN)CNCc1ccc(C)s1
InChIInChI=1S/C12H22N2S/c1-3-4-11(7-13)8-14-9-12-6-5-10(2)15-12/h5-6,11,14H,3-4,7-9,13H2,1-2H3
InChIKeyJZNKIENVPXZUOA-UHFFFAOYSA-N
XLogP2.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(5-methylthiophen-2-yl)methyl]pentan-1-amine
CID 62054518
2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butan-1-amine
CID 64571063
3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 112555984
2-(2-chloroethyl)-N-[(5-ethylthiophen-2-yl)methyl]pentan-1-amine
CID 106117199
2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 115595821
1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 62056567
(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
CID 62056240
(1R)-2-[(5-methylthiophen-2-yl)methylamino]-1-phenylethanol
CID 7248561
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine
CID 107876117
4-methyl-1-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 103631692
4-methyl-5-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 111448862
2-methyl-1-N-[(5-methylthiophen-2-yl)methyl]propane-1,2-diamine
CID 62056560

Frequently Asked Questions

What is the IUPAC name of N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine?
The IUPAC name of N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine (CID 65233196) is N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine.
What is the SMILES notation for N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine?
The canonical SMILES for N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine is CCCC(CN)CNCc1ccc(C)s1.
What is the InChIKey of N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine?
The InChIKey is JZNKIENVPXZUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-3-4-11(7-13)8-14-9-12-6-5-10(2)15-12/h5-6,11,14H,3-4,7-9,13H2,1-2H3.
What are the key properties of N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine?
N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine is sourced from PubChem (CID 65233196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).