3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine

C18H25NOS — CID 143422638

IUPAC3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine
SMILESCC(C)(C)CC=O.Cc1ccc(-c2ccc(CN)cc2)s1
InChIInChI=1S/C12H13NS.C6H12O/c1-9-2-7-12(14-9)11-5-3-10(8-13)4-6-11;1-6(2,3)4-5-7/h2-7H,8,13H2,1H3;5H,4H2,1-3H3
InChIKeyWXBOFYDZHFSKJX-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.80
Rot. Bonds3

About 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine

3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine (PubChem CID 143422638) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine
PubChem CID143422638
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine
SMILESCC(C)(C)CC=O.Cc1ccc(-c2ccc(CN)cc2)s1
InChIInChI=1S/C12H13NS.C6H12O/c1-9-2-7-12(14-9)11-5-3-10(8-13)4-6-11;1-6(2,3)4-5-7/h2-7H,8,13H2,1H3;5H,4H2,1-3H3
InChIKeyWXBOFYDZHFSKJX-UHFFFAOYSA-N
XLogP4.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-[2-[4-[2-[4-(5-methylthiophen-2-yl)phenyl]ethenyl]phenyl]ethenyl]phenyl]thiophene
CID 76573319
[2-(5-methylthiophen-2-yl)pyrimidin-5-yl]methanamine
CID 131067816
[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 172650610
2-ethyl-4-(5-methylthiophen-2-yl)aniline
CID 67522435
2-(4-chlorophenyl)-5-methylthiophene
CID 13356220
[4-(5-chlorothiophen-2-yl)phenyl]methanamine;hydrochloride
CID 57365259
5-[4-(aminomethyl)phenyl]thiophene-2-carboxylic acid
CID 150344942
2-[(dimethylamino)methyl]-4-(5-methylthiophen-2-yl)benzaldehyde
CID 144576316
[3-(5-methylthiophen-2-yl)phenyl]methanol
CID 164647445
2-(2-methylbutan-2-yl)-4-(5-methylthiophen-2-yl)aniline
CID 67566839
4-butyl-N,N-bis[4-(5-methylthiophen-2-yl)phenyl]aniline
CID 59682229
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine
CID 59682226

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine?
The IUPAC name of 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine (CID 143422638) is 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine.
What is the SMILES notation for 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine?
The canonical SMILES for 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine is CC(C)(C)CC=O.Cc1ccc(-c2ccc(CN)cc2)s1.
What is the InChIKey of 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine?
The InChIKey is WXBOFYDZHFSKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS.C6H12O/c1-9-2-7-12(14-9)11-5-3-10(8-13)4-6-11;1-6(2,3)4-5-7/h2-7H,8,13H2,1H3;5H,4H2,1-3H3.
What are the key properties of 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine?
3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine has a molecular weight of 303.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutanal;[4-(5-methylthiophen-2-yl)phenyl]methanamine is sourced from PubChem (CID 143422638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).