3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine

C12H18N2O2S — CID 115604358

IUPAC3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
SMILESCSC(C)CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2S/c1-10(17-2)6-7-13-9-11-4-3-5-12(8-11)14(15)16/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyIWEVYBAIZRXHIS-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.83
Rot. Bonds7

About 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine

3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine (PubChem CID 115604358) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
PubChem CID115604358
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
SMILESCSC(C)CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2S/c1-10(17-2)6-7-13-9-11-4-3-5-12(8-11)14(15)16/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyIWEVYBAIZRXHIS-UHFFFAOYSA-N
XLogP2.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 63965278
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115604278
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584875
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 97241565
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine (CID 115604358) is 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine is CSC(C)CCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine?
The InChIKey is IWEVYBAIZRXHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10(17-2)6-7-13-9-11-4-3-5-12(8-11)14(15)16/h3-5,8,10,13H,6-7,9H2,1-2H3.
What are the key properties of 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine?
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine has a molecular weight of 254.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 115604358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).