N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine

C17H31NO2S — CID 106668090

IUPACN-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOC(C)(C)CCOCc1cc(CNCC(C)C)sc1C
InChIInChI=1S/C17H31NO2S/c1-13(2)10-18-11-16-9-15(14(3)21-16)12-20-8-7-17(4,5)19-6/h9,13,18H,7-8,10-12H2,1-6H3
InChIKeyWZUBTAOBQANTIN-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.13
Rot. Bonds10

About N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine

N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 106668090) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID106668090
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC NameN-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOC(C)(C)CCOCc1cc(CNCC(C)C)sc1C
InChIInChI=1S/C17H31NO2S/c1-13(2)10-18-11-16-9-15(14(3)21-16)12-20-8-7-17(4,5)19-6/h9,13,18H,7-8,10-12H2,1-6H3
InChIKeyWZUBTAOBQANTIN-UHFFFAOYSA-N
XLogP4.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.13
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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Related Compounds

N-[[4-(3-methoxypropoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 80729863
N-[[4-(methoxymethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 80729702
N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 82957315
2-methyl-N-[[5-methyl-4-(oxetan-3-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 102608234
N-[[4-[[1-methoxypropan-2-yl(methyl)amino]methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 80727717
N-[[4-[[2-methoxyethyl(propan-2-yl)amino]methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 82942281
2-methyl-N-[[5-methyl-4-(oxan-2-ylmethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80720268
2-methyl-N-[[5-methyl-4-(2-propan-2-yloxyethoxymethyl)thiophen-2-yl]methyl]propan-2-amine
CID 80729153
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 65238696
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 106667606
N-[[5-methyl-4-(2-propoxyethoxymethyl)thiophen-2-yl]methyl]ethanamine
CID 80734057
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 103032782

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine (CID 106668090) is N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine is COC(C)(C)CCOCc1cc(CNCC(C)C)sc1C.
What is the InChIKey of N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is WZUBTAOBQANTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-13(2)10-18-11-16-9-15(14(3)21-16)12-20-8-7-17(4,5)19-6/h9,13,18H,7-8,10-12H2,1-6H3.
What are the key properties of N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine?
N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-methoxy-3-methylbutoxy)methyl]-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 106668090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).