3-methylbutyl 2-(1,2-diaminoethyl)benzoate

C14H22N2O2 — CID 175603217

IUPAC3-methylbutyl 2-(1,2-diaminoethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccccc1C(N)CN
InChIInChI=1S/C14H22N2O2/c1-10(2)7-8-18-14(17)12-6-4-3-5-11(12)13(16)9-15/h3-6,10,13H,7-9,15-16H2,1-2H3
InChIKeyVNFVNMIUTLBRIZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds6

About 3-methylbutyl 2-(1,2-diaminoethyl)benzoate

3-methylbutyl 2-(1,2-diaminoethyl)benzoate (PubChem CID 175603217) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-methylbutyl 2-(1,2-diaminoethyl)benzoate.

Molecular Properties

Compound Name3-methylbutyl 2-(1,2-diaminoethyl)benzoate
PubChem CID175603217
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-methylbutyl 2-(1,2-diaminoethyl)benzoate
SMILESCC(C)CCOC(=O)c1ccccc1C(N)CN
InChIInChI=1S/C14H22N2O2/c1-10(2)7-8-18-14(17)12-6-4-3-5-11(12)13(16)9-15/h3-6,10,13H,7-9,15-16H2,1-2H3
InChIKeyVNFVNMIUTLBRIZ-UHFFFAOYSA-N
XLogP1.85
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179783
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
copper bis(2-(1,2-diaminoethyl)benzoate)
CID 23344060
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(1,2-diaminoethyl)benzoate?
The IUPAC name of 3-methylbutyl 2-(1,2-diaminoethyl)benzoate (CID 175603217) is 3-methylbutyl 2-(1,2-diaminoethyl)benzoate.
What is the SMILES notation for 3-methylbutyl 2-(1,2-diaminoethyl)benzoate?
The canonical SMILES for 3-methylbutyl 2-(1,2-diaminoethyl)benzoate is CC(C)CCOC(=O)c1ccccc1C(N)CN.
What is the InChIKey of 3-methylbutyl 2-(1,2-diaminoethyl)benzoate?
The InChIKey is VNFVNMIUTLBRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(2)7-8-18-14(17)12-6-4-3-5-11(12)13(16)9-15/h3-6,10,13H,7-9,15-16H2,1-2H3.
What are the key properties of 3-methylbutyl 2-(1,2-diaminoethyl)benzoate?
3-methylbutyl 2-(1,2-diaminoethyl)benzoate has a molecular weight of 250.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(1,2-diaminoethyl)benzoate is sourced from PubChem (CID 175603217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).