N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine

C14H27N3S — CID 55091897

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine
SMILESCc1cc(SCCNC(C)CCC(C)C)n(C)n1
InChIInChI=1S/C14H27N3S/c1-11(2)6-7-12(3)15-8-9-18-14-10-13(4)16-17(14)5/h10-12,15H,6-9H2,1-5H3
InChIKeyYKCACSDMQCTLKK-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.23
Rot. Bonds8

About N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine (PubChem CID 55091897) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine
PubChem CID55091897
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine
SMILESCc1cc(SCCNC(C)CCC(C)C)n(C)n1
InChIInChI=1S/C14H27N3S/c1-11(2)6-7-12(3)15-8-9-18-14-10-13(4)16-17(14)5/h10-12,15H,6-9H2,1-5H3
InChIKeyYKCACSDMQCTLKK-UHFFFAOYSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine (CID 55091897) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine is Cc1cc(SCCNC(C)CCC(C)C)n(C)n1.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine?
The InChIKey is YKCACSDMQCTLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-11(2)6-7-12(3)15-8-9-18-14-10-13(4)16-17(14)5/h10-12,15H,6-9H2,1-5H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine has a molecular weight of 269.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-5-methylhexan-2-amine is sourced from PubChem (CID 55091897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).