methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate

C14H20N2O3 — CID 102868394

IUPACmethyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(CCO)C2CCC2)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)10-5-6-13(12(15)9-10)16(7-8-17)11-3-2-4-11/h5-6,9,11,17H,2-4,7-8,15H2,1H3
InChIKeyKLAJGZXAUVRKPP-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.41
Rot. Bonds5

About methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate

methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate (PubChem CID 102868394) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
PubChem CID102868394
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(CCO)C2CCC2)c(N)c1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)10-5-6-13(12(15)9-10)16(7-8-17)11-3-2-4-11/h5-6,9,11,17H,2-4,7-8,15H2,1H3
InChIKeyKLAJGZXAUVRKPP-UHFFFAOYSA-N
XLogP1.41
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoate
CID 54995082
methyl 4-amino-3-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 82785230
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
methyl 4-amino-3-[cyclopropyl(3-methylbutyl)amino]benzoate
CID 82785994
methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 102863218
3-amino-4-[cyclopropyl(propyl)amino]-N-methylbenzamide
CID 82989186
methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
CID 82785545
1-[3-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 55132262
4-amino-3-[cyclopropyl(2-hydroxyethyl)amino]-N,N-dimethylbenzamide
CID 63360938
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate (CID 102868394) is methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate is COC(=O)c1ccc(N(CCO)C2CCC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate?
The InChIKey is KLAJGZXAUVRKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-14(18)10-5-6-13(12(15)9-10)16(7-8-17)11-3-2-4-11/h5-6,9,11,17H,2-4,7-8,15H2,1H3.
What are the key properties of methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate?
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate is sourced from PubChem (CID 102868394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).