N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine

C17H32N2S — CID 80728121

IUPACN,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine
SMILESCCCNCc1cc(CN(C)C(C)C(C)(C)C)c(C)s1
InChIInChI=1S/C17H32N2S/c1-8-9-18-11-16-10-15(13(2)20-16)12-19(7)14(3)17(4,5)6/h10,14,18H,8-9,11-12H2,1-7H3
InChIKeyQHCXYLAQVOPGOV-UHFFFAOYSA-N
MW296.52 g/mol
LogP4.42
Rot. Bonds7

About N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine

N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine (PubChem CID 80728121) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine
PubChem CID80728121
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC NameN,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine
SMILESCCCNCc1cc(CN(C)C(C)C(C)(C)C)c(C)s1
InChIInChI=1S/C17H32N2S/c1-8-9-18-11-16-10-15(13(2)20-16)12-19(7)14(3)17(4,5)6/h10,14,18H,8-9,11-12H2,1-7H3
InChIKeyQHCXYLAQVOPGOV-UHFFFAOYSA-N
XLogP4.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine?
The IUPAC name of N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine (CID 80728121) is N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine is CCCNCc1cc(CN(C)C(C)C(C)(C)C)c(C)s1.
What is the InChIKey of N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine?
The InChIKey is QHCXYLAQVOPGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-8-9-18-11-16-10-15(13(2)20-16)12-19(7)14(3)17(4,5)6/h10,14,18H,8-9,11-12H2,1-7H3.
What are the key properties of N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine?
N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine has a molecular weight of 296.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 80728121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).