1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine

C14H20N2O2S — CID 107270051

IUPAC1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
SMILESCSC1(CNC(C)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N2O2S/c1-10-4-5-12(8-13(10)16(17)18)11(2)15-9-14(19-3)6-7-14/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyFZLNWGUZTVEILN-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.45
Rot. Bonds6

About 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine

1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine (PubChem CID 107270051) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
PubChem CID107270051
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
SMILESCSC1(CNC(C)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H20N2O2S/c1-10-4-5-12(8-13(10)16(17)18)11(2)15-9-14(19-3)6-7-14/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyFZLNWGUZTVEILN-UHFFFAOYSA-N
XLogP3.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.45
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

2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 103902082
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
N-cyclopropyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propanamide
CID 79380363
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210240
1-(3-chlorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107266180
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719569
2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl carbamate
CID 83209828

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine (CID 107270051) is 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine is CSC1(CNC(C)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine?
The InChIKey is FZLNWGUZTVEILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-4-5-12(8-13(10)16(17)18)11(2)15-9-14(19-3)6-7-14/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine?
1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine has a molecular weight of 280.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine is sourced from PubChem (CID 107270051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).