3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine

C14H26N2S — CID 65296351

IUPAC3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine
SMILESCc1ccc(CNCCCC(C)(C)CCN)s1
InChIInChI=1S/C14H26N2S/c1-12-5-6-13(17-12)11-16-10-4-7-14(2,3)8-9-15/h5-6,16H,4,7-11,15H2,1-3H3
InChIKeyGWBYDIJQDJAUIA-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.30
Rot. Bonds8

About 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine

3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine (PubChem CID 65296351) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound Name3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine
PubChem CID65296351
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine
SMILESCc1ccc(CNCCCC(C)(C)CCN)s1
InChIInChI=1S/C14H26N2S/c1-12-5-6-13(17-12)11-16-10-4-7-14(2,3)8-9-15/h5-6,16H,4,7-11,15H2,1-3H3
InChIKeyGWBYDIJQDJAUIA-UHFFFAOYSA-N
XLogP3.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine?
The IUPAC name of 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine (CID 65296351) is 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine.
What is the SMILES notation for 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine?
The canonical SMILES for 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine is Cc1ccc(CNCCCC(C)(C)CCN)s1.
What is the InChIKey of 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine?
The InChIKey is GWBYDIJQDJAUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-12-5-6-13(17-12)11-16-10-4-7-14(2,3)8-9-15/h5-6,16H,4,7-11,15H2,1-3H3.
What are the key properties of 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine?
3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine has a molecular weight of 254.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]hexane-1,6-diamine is sourced from PubChem (CID 65296351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).