N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine

C16H25NS — CID 114055458

IUPACN-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCc1ccc(SC(C)C(C)C)c(CNC2CC2)c1
InChIInChI=1S/C16H25NS/c1-11(2)13(4)18-16-8-5-12(3)9-14(16)10-17-15-6-7-15/h5,8-9,11,13,15,17H,6-7,10H2,1-4H3
InChIKeySAMDTPXBWRTZKH-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.38
Rot. Bonds6

About N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 114055458) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID114055458
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC NameN-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCc1ccc(SC(C)C(C)C)c(CNC2CC2)c1
InChIInChI=1S/C16H25NS/c1-11(2)13(4)18-16-8-5-12(3)9-14(16)10-17-15-6-7-15/h5,8-9,11,13,15,17H,6-7,10H2,1-4H3
InChIKeySAMDTPXBWRTZKH-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]cyclopropanamine
CID 63807534
N-[[2-fluoro-6-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114066380
N-[[4-(2,4-dimethylphenyl)sulfanyl-2-methylphenyl]methyl]cyclopropanamine
CID 63804914
N-[(2-bromo-4-methylphenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 115556593
N-[(2-ethenyl-4-methylphenyl)methyl]cyclopropanamine
CID 107430275
N-[2-(2,4-dimethylphenyl)sulfanylpropyl]cyclopropanamine
CID 62583351
N-[(5-methyl-2-propoxyphenyl)methyl]cyclopropanamine
CID 63326809
N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588
4-[(2-methoxy-5-methylphenyl)methylamino]cyclohexan-1-ol
CID 43406651
2-[2-[(cyclopropylamino)methyl]-4-methylphenoxy]ethanol
CID 63326627
N-[(2-fluoro-5-methylphenyl)methyl]oxan-4-amine
CID 115632214
N-[(2-chloro-4-methylphenyl)methyl]-4,4-dimethylcyclohexan-1-amine
CID 106862708

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 114055458) is N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is Cc1ccc(SC(C)C(C)C)c(CNC2CC2)c1.
What is the InChIKey of N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is SAMDTPXBWRTZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-11(2)13(4)18-16-8-5-12(3)9-14(16)10-17-15-6-7-15/h5,8-9,11,13,15,17H,6-7,10H2,1-4H3.
What are the key properties of N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 263.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114055458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).