N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine

C13H23NS — CID 65305317

IUPACN-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine
SMILESCc1ccc(CCCCNCC(C)C)s1
InChIInChI=1S/C13H23NS/c1-11(2)10-14-9-5-4-6-13-8-7-12(3)15-13/h7-8,11,14H,4-6,9-10H2,1-3H3
InChIKeyBWEYWKTTYTXTDK-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.62
Rot. Bonds7

About N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine

N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine (PubChem CID 65305317) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine
PubChem CID65305317
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine
SMILESCc1ccc(CCCCNCC(C)C)s1
InChIInChI=1S/C13H23NS/c1-11(2)10-14-9-5-4-6-13-8-7-12(3)15-13/h7-8,11,14H,4-6,9-10H2,1-3H3
InChIKeyBWEYWKTTYTXTDK-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine (CID 65305317) is N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine is Cc1ccc(CCCCNCC(C)C)s1.
What is the InChIKey of N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine?
The InChIKey is BWEYWKTTYTXTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-11(2)10-14-9-5-4-6-13-8-7-12(3)15-13/h7-8,11,14H,4-6,9-10H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine?
N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine has a molecular weight of 225.40 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine is sourced from PubChem (CID 65305317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).