methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate

C15H25N3O2 — CID 106039570

IUPACmethyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
SMILESCOC(=O)c1cc(NCCCN(C)C(C)C)ccc1N
InChIInChI=1S/C15H25N3O2/c1-11(2)18(3)9-5-8-17-12-6-7-14(16)13(10-12)15(19)20-4/h6-7,10-11,17H,5,8-9,16H2,1-4H3
InChIKeyCXTIBKPWUKVATJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.20
Rot. Bonds7

About methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate

methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate (PubChem CID 106039570) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
PubChem CID106039570
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Namemethyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
SMILESCOC(=O)c1cc(NCCCN(C)C(C)C)ccc1N
InChIInChI=1S/C15H25N3O2/c1-11(2)18(3)9-5-8-17-12-6-7-14(16)13(10-12)15(19)20-4/h6-7,10-11,17H,5,8-9,16H2,1-4H3
InChIKeyCXTIBKPWUKVATJ-UHFFFAOYSA-N
XLogP2.20
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(4-methylpentylamino)benzoate
CID 63002592
2-methoxy-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036754
methyl 5-amino-2-[3-[methyl(propan-2-yl)amino]propylamino]pyridine-4-carboxylate
CID 106039508
methyl 5-(2-acetamidoethylamino)-2-aminobenzoate
CID 61306597
2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzonitrile
CID 114139297
4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036365
methyl 3-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]thiophene-2-carboxylate
CID 106045002
methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 63832853
methyl 2-amino-5-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]benzoate
CID 103113350
N'-methyl-N-naphthalen-2-yl-N'-propan-2-ylpropane-1,3-diamine
CID 106048462
2-amino-5-hydroxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 107075161
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate?
The IUPAC name of methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate (CID 106039570) is methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate.
What is the SMILES notation for methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate?
The canonical SMILES for methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate is COC(=O)c1cc(NCCCN(C)C(C)C)ccc1N.
What is the InChIKey of methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate?
The InChIKey is CXTIBKPWUKVATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)18(3)9-5-8-17-12-6-7-14(16)13(10-12)15(19)20-4/h6-7,10-11,17H,5,8-9,16H2,1-4H3.
What are the key properties of methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate?
methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate has a molecular weight of 279.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate is sourced from PubChem (CID 106039570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).