methyl 3-[(4-amino-3-methylbutyl)amino]benzoate

C13H20N2O2 — CID 114987360

IUPACmethyl 3-[(4-amino-3-methylbutyl)amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(C)CN)c1
InChIInChI=1S/C13H20N2O2/c1-10(9-14)6-7-15-12-5-3-4-11(8-12)13(16)17-2/h3-5,8,10,15H,6-7,9,14H2,1-2H3
InChIKeyYCNTXLIEEHFYKV-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.87
Rot. Bonds6

About methyl 3-[(4-amino-3-methylbutyl)amino]benzoate

methyl 3-[(4-amino-3-methylbutyl)amino]benzoate (PubChem CID 114987360) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 3-[(4-amino-3-methylbutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-3-methylbutyl)amino]benzoate
PubChem CID114987360
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 3-[(4-amino-3-methylbutyl)amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(C)CN)c1
InChIInChI=1S/C13H20N2O2/c1-10(9-14)6-7-15-12-5-3-4-11(8-12)13(16)17-2/h3-5,8,10,15H,6-7,9,14H2,1-2H3
InChIKeyYCNTXLIEEHFYKV-UHFFFAOYSA-N
XLogP1.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
CID 82012045
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
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methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 3-[[3-(dipropylamino)-3-oxopropyl]amino]benzoate
CID 109033062
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321744
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-(2-phenylpropylamino)benzoate
CID 43321749
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
propan-2-yl 3-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316640
methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate
CID 109030650

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-3-methylbutyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-amino-3-methylbutyl)amino]benzoate (CID 114987360) is methyl 3-[(4-amino-3-methylbutyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-amino-3-methylbutyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-amino-3-methylbutyl)amino]benzoate is COC(=O)c1cccc(NCCC(C)CN)c1.
What is the InChIKey of methyl 3-[(4-amino-3-methylbutyl)amino]benzoate?
The InChIKey is YCNTXLIEEHFYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(9-14)6-7-15-12-5-3-4-11(8-12)13(16)17-2/h3-5,8,10,15H,6-7,9,14H2,1-2H3.
What are the key properties of methyl 3-[(4-amino-3-methylbutyl)amino]benzoate?
methyl 3-[(4-amino-3-methylbutyl)amino]benzoate has a molecular weight of 236.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-3-methylbutyl)amino]benzoate is sourced from PubChem (CID 114987360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).