methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate

C26H37N3O4S — CID 158072356

IUPACmethanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate
SMILESCC/C(=N\c1cccc(C(=O)OC)c1)SC.CC/C(Cc1cccc(C(=O)OC)c1)=N\C.CN
InChIInChI=1S/C13H17NO2.C12H15NO2S.CH5N/c1-4-12(14-2)9-10-6-5-7-11(8-10)13(15)16-3;1-4-11(16-3)13-10-7-5-6-9(8-10)12(14)15-2;1-2/h5-8H,4,9H2,1-3H3;5-8H,4H2,1-3H3;2H2,1H3/b14-12+;13-11+;
InChIKeyFLYXNDRBZUVZAP-KFVQQMEJSA-N
MW487.67 g/mol
LogP5.35
Rot. Bonds7

About methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate

methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate (PubChem CID 158072356) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate.

Molecular Properties

Compound Namemethanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate
PubChem CID158072356
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Namemethanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate
SMILESCC/C(=N\c1cccc(C(=O)OC)c1)SC.CC/C(Cc1cccc(C(=O)OC)c1)=N\C.CN
InChIInChI=1S/C13H17NO2.C12H15NO2S.CH5N/c1-4-12(14-2)9-10-6-5-7-11(8-10)13(15)16-3;1-4-11(16-3)13-10-7-5-6-9(8-10)12(14)15-2;1-2/h5-8H,4,9H2,1-3H3;5-8H,4H2,1-3H3;2H2,1H3/b14-12+;13-11+;
InChIKeyFLYXNDRBZUVZAP-KFVQQMEJSA-N
XLogP5.35
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-methyliminobutyl)benzoate
CID 158072358
methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate
CID 22601793
methyl 3-propylbenzoate
CID 12861009
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
3-(2-amino-2-iminoethyl)benzamide;methyl 3-(2-amino-2-iminoethyl)benzoate;dihydrochloride
CID 86672754
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
CID 67693748
methyl 3-isocyanatobenzoate
CID 2733366
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722

Frequently Asked Questions

What is the IUPAC name of methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate?
The IUPAC name of methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate (CID 158072356) is methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate.
What is the SMILES notation for methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate?
The canonical SMILES for methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate is CC/C(=N\c1cccc(C(=O)OC)c1)SC.CC/C(Cc1cccc(C(=O)OC)c1)=N\C.CN.
What is the InChIKey of methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate?
The InChIKey is FLYXNDRBZUVZAP-KFVQQMEJSA-N. The full InChI is InChI=1S/C13H17NO2.C12H15NO2S.CH5N/c1-4-12(14-2)9-10-6-5-7-11(8-10)13(15)16-3;1-4-11(16-3)13-10-7-5-6-9(8-10)12(14)15-2;1-2/h5-8H,4,9H2,1-3H3;5-8H,4H2,1-3H3;2H2,1H3/b14-12+;13-11+;.
What are the key properties of methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate?
methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate has a molecular weight of 487.67 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate is sourced from PubChem (CID 158072356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).