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

C16H24N2O2 — CID 82785994

IUPACmethyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(CCC(C)C)C2CC2)c1
InChIInChI=1S/C16H24N2O2/c1-11(2)8-9-18(13-5-6-13)15-10-12(16(19)20-3)4-7-14(15)17/h4,7,10-11,13H,5-6,8-9,17H2,1-3H3
InChIKeySYMLPXHQBYMSIT-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.07
Rot. Bonds6

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

methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate (PubChem CID 82785994) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate
PubChem CID82785994
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(CCC(C)C)C2CC2)c1
InChIInChI=1S/C16H24N2O2/c1-11(2)8-9-18(13-5-6-13)15-10-12(16(19)20-3)4-7-14(15)17/h4,7,10-11,13H,5-6,8-9,17H2,1-3H3
InChIKeySYMLPXHQBYMSIT-UHFFFAOYSA-N
XLogP3.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[cyclopropyl(3-methylbutyl)amino]-N-methylbenzamide
CID 78930092
methyl 4-amino-3-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 82785230
methyl 4-amino-3-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 82785655
3-amino-4-[cyclopropyl(3-methylbutyl)amino]-N,N-dimethylbenzamide
CID 82992948
methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
CID 82785545
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
CID 102868394
4-amino-3-[cyclopropyl(propyl)amino]benzamide
CID 55188930
4-amino-3-[cyclopropyl(2-hydroxyethyl)amino]-N,N-dimethylbenzamide
CID 63360938
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
4-amino-N-cyclopropyl-3-methoxy-N-(3-methylbutyl)benzamide
CID 104782560
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate (CID 82785994) is methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate is COC(=O)c1ccc(N)c(N(CCC(C)C)C2CC2)c1.
What is the InChIKey of methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate?
The InChIKey is SYMLPXHQBYMSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)8-9-18(13-5-6-13)15-10-12(16(19)20-3)4-7-14(15)17/h4,7,10-11,13H,5-6,8-9,17H2,1-3H3.
What are the key properties of methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate?
methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate is sourced from PubChem (CID 82785994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).