N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine

C16H27NS — CID 63807103

IUPACN-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine
SMILESCCC(C)Sc1ccc(CNCC(C)C)c(C)c1
InChIInChI=1S/C16H27NS/c1-6-14(5)18-16-8-7-15(13(4)9-16)11-17-10-12(2)3/h7-9,12,14,17H,6,10-11H2,1-5H3
InChIKeyVGXATSZDUXTSHQ-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.63
Rot. Bonds7

About N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine

N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 63807103) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine
PubChem CID63807103
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine
SMILESCCC(C)Sc1ccc(CNCC(C)C)c(C)c1
InChIInChI=1S/C16H27NS/c1-6-14(5)18-16-8-7-15(13(4)9-16)11-17-10-12(2)3/h7-9,12,14,17H,6,10-11H2,1-5H3
InChIKeyVGXATSZDUXTSHQ-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63806928
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097
2-methyl-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814244
N-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylphenyl]methyl]-2-methylpropan-1-amine
CID 106926774
N-[(6-butan-2-ylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 80639461
2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107761312
2-methyl-N-[(2-methyl-4-phenoxyphenyl)methyl]propan-1-amine
CID 63552372
N-[[4-(4-iodophenoxy)-2-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63550899
N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63552547
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]propan-1-amine
CID 63805372
N-(2,2-dimethylpropyl)-N,3-dimethyl-4-[(2-methylpropylamino)methyl]aniline
CID 63552325
(2S)-1-[(2,4-dimethylphenyl)methylamino]propan-2-ol
CID 93033161

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine (CID 63807103) is N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine is CCC(C)Sc1ccc(CNCC(C)C)c(C)c1.
What is the InChIKey of N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is VGXATSZDUXTSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-6-14(5)18-16-8-7-15(13(4)9-16)11-17-10-12(2)3/h7-9,12,14,17H,6,10-11H2,1-5H3.
What are the key properties of N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine?
N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63807103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).