N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine

C13H21NS — CID 66347042

IUPACN-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
SMILESCNCc1cccc(SCCC(C)C)c1
InChIInChI=1S/C13H21NS/c1-11(2)7-8-15-13-6-4-5-12(9-13)10-14-3/h4-6,9,11,14H,7-8,10H2,1-3H3
InChIKeyOSWZGGRPLVEITQ-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.54
Rot. Bonds6

About N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine

N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine (PubChem CID 66347042) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
PubChem CID66347042
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC NameN-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
SMILESCNCc1cccc(SCCC(C)C)c1
InChIInChI=1S/C13H21NS/c1-11(2)7-8-15-13-6-4-5-12(9-13)10-14-3/h4-6,9,11,14H,7-8,10H2,1-3H3
InChIKeyOSWZGGRPLVEITQ-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
1-(3-but-3-enylsulfanylphenyl)-N-methylmethanamine
CID 66347044
N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587
N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
CID 83169209
N-methyl-1-[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methanamine
CID 66348029
2-[3-(methylaminomethyl)phenyl]sulfanyl-N-(3-methylbutyl)propanamide
CID 66347435
1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
CID 77126312
1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine
CID 66348605
N-methyl-1-[3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanamine
CID 66356441
1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethylsulfanyl]phenyl]methanamine
CID 103015658

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine (CID 66347042) is N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine is CNCc1cccc(SCCC(C)C)c1.
What is the InChIKey of N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine?
The InChIKey is OSWZGGRPLVEITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-11(2)7-8-15-13-6-4-5-12(9-13)10-14-3/h4-6,9,11,14H,7-8,10H2,1-3H3.
What are the key properties of N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine?
N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine has a molecular weight of 223.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 66347042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).