N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine

C16H25N3OS — CID 80722414

IUPACN-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COc2c(C)nn(C)c2C)c(C)s1
InChIInChI=1S/C16H25N3OS/c1-6-7-17-9-15-8-14(13(4)21-15)10-20-16-11(2)18-19(5)12(16)3/h8,17H,6-7,9-10H2,1-5H3
InChIKeyOXYVIGLBGNLJML-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.49
Rot. Bonds7

About N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 80722414) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID80722414
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COc2c(C)nn(C)c2C)c(C)s1
InChIInChI=1S/C16H25N3OS/c1-6-7-17-9-15-8-14(13(4)21-15)10-20-16-11(2)18-19(5)12(16)3/h8,17H,6-7,9-10H2,1-5H3
InChIKeyOXYVIGLBGNLJML-UHFFFAOYSA-N
XLogP3.49
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]-2-pyridinyl]methyl]propan-1-amine
CID 106908455
N-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 81342343
N-[[5-methyl-4-[(6-methyl-3-pyridinyl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80729782
N-[[5-methyl-4-(pyridin-3-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80728873
N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80729108
N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80729235
N-[[4-[(2,5-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80722105
N-[[5-methyl-4-[(1-methylpiperidin-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80728754
N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 82006891
N-[[5-methyl-4-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80719848
N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 82957315
N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80728747

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine (CID 80722414) is N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(COc2c(C)nn(C)c2C)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is OXYVIGLBGNLJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-6-7-17-9-15-8-14(13(4)21-15)10-20-16-11(2)18-19(5)12(16)3/h8,17H,6-7,9-10H2,1-5H3.
What are the key properties of N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 307.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80722414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).