N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine

C13H21NOS — CID 115688195

IUPACN-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCc1cccc(CNC(C)CCS(C)=O)c1
InChIInChI=1S/C13H21NOS/c1-11-5-4-6-13(9-11)10-14-12(2)7-8-16(3)15/h4-6,9,12,14H,7-8,10H2,1-3H3
InChIKeyUIAAHDLQHNQVKV-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.24
Rot. Bonds6

About N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine

N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115688195) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID115688195
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCc1cccc(CNC(C)CCS(C)=O)c1
InChIInChI=1S/C13H21NOS/c1-11-5-4-6-13(9-11)10-14-12(2)7-8-16(3)15/h4-6,9,12,14H,7-8,10H2,1-3H3
InChIKeyUIAAHDLQHNQVKV-UHFFFAOYSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methylphenyl)methylamino]butan-1-ol
CID 78997783
(4R)-4-[(3-methylphenyl)methylamino]pentan-1-ol
CID 97051534
4-[(3-methylphenyl)methylamino]pentan-1-ol
CID 75356495
N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115768175
N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 63455010
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
1-methoxy-N-[(3-methylphenyl)methyl]propan-2-amine bromide
CID 53314010
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
1-ethylsulfanyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 115660780
1-methoxy-N-[(3-methylphenyl)methyl]propan-2-amine;propane
CID 142218132

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine (CID 115688195) is N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine is Cc1cccc(CNC(C)CCS(C)=O)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is UIAAHDLQHNQVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11-5-4-6-13(9-11)10-14-12(2)7-8-16(3)15/h4-6,9,12,14H,7-8,10H2,1-3H3.
What are the key properties of N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 239.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115688195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).