N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine

C16H27NS — CID 107761846

IUPACN-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)ccc1SCCC(C)C
InChIInChI=1S/C16H27NS/c1-12(2)8-9-18-16-7-6-15(10-14(16)5)11-17-13(3)4/h6-7,10,12-13,17H,8-9,11H2,1-5H3
InChIKeyKGPUBDFNIPSZAH-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.63
Rot. Bonds7

About N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine

N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 107761846) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID107761846
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)ccc1SCCC(C)C
InChIInChI=1S/C16H27NS/c1-12(2)8-9-18-16-7-6-15(10-14(16)5)11-17-13(3)4/h6-7,10,12-13,17H,8-9,11H2,1-5H3
InChIKeyKGPUBDFNIPSZAH-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

Analyze N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809353
N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine
CID 63805209
N-[[4-(4-methoxyphenyl)sulfanyl-3-methylphenyl]methyl]propan-2-amine
CID 63806495
N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63805331
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160678
2-(2-methylpropylsulfanyl)-5-[(propan-2-ylamino)methyl]benzonitrile
CID 114063920
N-[[4-methyl-3-(2,4,5-trimethylphenyl)phenyl]methyl]propan-2-amine
CID 105408916
N-[[4-(2,5-dimethylphenyl)-3-methylphenyl]methyl]propan-2-amine
CID 66481228
N-[[4-(4-ethylphenyl)-3-methylphenyl]methyl]propan-2-amine
CID 66480830
4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807755
N-[(3-methyl-4-thiomorpholin-4-ylphenyl)methyl]propan-2-amine
CID 62121009

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine (CID 107761846) is N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine is Cc1cc(CNC(C)C)ccc1SCCC(C)C.
What is the InChIKey of N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is KGPUBDFNIPSZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-12(2)8-9-18-16-7-6-15(10-14(16)5)11-17-13(3)4/h6-7,10,12-13,17H,8-9,11H2,1-5H3.
What are the key properties of N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-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-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107761846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).