N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine

C13H20N2O2S — CID 113477303

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H20N2O2S/c1-10(7-8-18-3)14-9-12-5-4-6-13(11(12)2)15(16)17/h4-6,10,14H,7-9H2,1-3H3
InChIKeySZZGNYPZZUFXNP-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.13
Rot. Bonds7

About N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine

N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 113477303) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID113477303
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H20N2O2S/c1-10(7-8-18-3)14-9-12-5-4-6-13(11(12)2)15(16)17/h4-6,10,14H,7-9H2,1-3H3
InChIKeySZZGNYPZZUFXNP-UHFFFAOYSA-N
XLogP3.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 63491545
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
CID 115978637
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine (CID 113477303) is N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is SZZGNYPZZUFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(7-8-18-3)14-9-12-5-4-6-13(11(12)2)15(16)17/h4-6,10,14H,7-9H2,1-3H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 268.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 113477303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).