3-chloropropyl 2,4-diaminobenzoate

C10H13ClN2O2 — CID 19862798

IUPAC3-chloropropyl 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OCCCCl)c(N)c1
InChIInChI=1S/C10H13ClN2O2/c11-4-1-5-15-10(14)8-3-2-7(12)6-9(8)13/h2-3,6H,1,4-5,12-13H2
InChIKeyXVQHSVMFTOKXNW-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.64
Rot. Bonds4

About 3-chloropropyl 2,4-diaminobenzoate

3-chloropropyl 2,4-diaminobenzoate (PubChem CID 19862798) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 3-chloropropyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name3-chloropropyl 2,4-diaminobenzoate
PubChem CID19862798
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name3-chloropropyl 2,4-diaminobenzoate
SMILESNc1ccc(C(=O)OCCCCl)c(N)c1
InChIInChI=1S/C10H13ClN2O2/c11-4-1-5-15-10(14)8-3-2-7(12)6-9(8)13/h2-3,6H,1,4-5,12-13H2
InChIKeyXVQHSVMFTOKXNW-UHFFFAOYSA-N
XLogP1.64
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
2-phenylsulfanylethyl 2,4-diaminobenzoate
CID 79227642
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
(3-cyano-3-methylbutyl) 2,4-diaminobenzoate
CID 65252467
[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate
CID 62628318
butyl 4-amino-2-methylbenzoate
CID 45089758
4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
3-fluoropropyl 4-amino-2-fluorobenzoate
CID 81113664
4,4,4-trifluorobutyl 4-amino-2-chlorobenzoate
CID 115517880
4-methylpentyl 4-amino-2-hydroxybenzoate
CID 61304479

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 2,4-diaminobenzoate?
The IUPAC name of 3-chloropropyl 2,4-diaminobenzoate (CID 19862798) is 3-chloropropyl 2,4-diaminobenzoate.
What is the SMILES notation for 3-chloropropyl 2,4-diaminobenzoate?
The canonical SMILES for 3-chloropropyl 2,4-diaminobenzoate is Nc1ccc(C(=O)OCCCCl)c(N)c1.
What is the InChIKey of 3-chloropropyl 2,4-diaminobenzoate?
The InChIKey is XVQHSVMFTOKXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c11-4-1-5-15-10(14)8-3-2-7(12)6-9(8)13/h2-3,6H,1,4-5,12-13H2.
What are the key properties of 3-chloropropyl 2,4-diaminobenzoate?
3-chloropropyl 2,4-diaminobenzoate has a molecular weight of 228.68 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 2,4-diaminobenzoate is sourced from PubChem (CID 19862798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).