2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine

C12H22N2S — CID 82682846

IUPAC2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine
SMILESCc1cscc1CNCCCC(C)CN
InChIInChI=1S/C12H22N2S/c1-10(6-13)4-3-5-14-7-12-9-15-8-11(12)2/h8-10,14H,3-7,13H2,1-2H3
InChIKeyPXUXJRMSCWORII-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.52
Rot. Bonds7

About 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine

2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine (PubChem CID 82682846) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine.

Molecular Properties

Compound Name2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine
PubChem CID82682846
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine
SMILESCc1cscc1CNCCCC(C)CN
InChIInChI=1S/C12H22N2S/c1-10(6-13)4-3-5-14-7-12-9-15-8-11(12)2/h8-10,14H,3-7,13H2,1-2H3
InChIKeyPXUXJRMSCWORII-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

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine
CID 80544239
2-methyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]pentane-1,5-diamine
CID 82682944
4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
CID 103088166
N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine
CID 114333452
2-methyl-N'-(thiophen-3-ylmethyl)butane-1,4-diamine
CID 81079572
N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615669
2-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]butane-1,4-diamine
CID 115203252
N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine
CID 106724017
N-[(4-methylthiophen-3-yl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562101
3-methyl-4-[(2S)-2-methyloctyl]thiophene
CID 59080685
N-[[4-(aminomethyl)oxan-4-yl]methyl]-1-(4-methylthiophen-3-yl)methanamine
CID 113310226
N'-(2-ethylhexyl)-2-methylpentane-1,5-diamine
CID 107815978

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine?
The IUPAC name of 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine (CID 82682846) is 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine.
What is the SMILES notation for 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine?
The canonical SMILES for 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine is Cc1cscc1CNCCCC(C)CN.
What is the InChIKey of 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine?
The InChIKey is PXUXJRMSCWORII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-10(6-13)4-3-5-14-7-12-9-15-8-11(12)2/h8-10,14H,3-7,13H2,1-2H3.
What are the key properties of 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine?
2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-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 2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine is sourced from PubChem (CID 82682846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).