5-hydroxypentyl 2-amino-3-methylbenzoate

C13H19NO3 — CID 62229599

IUPAC5-hydroxypentyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCCCCO)c1N
InChIInChI=1S/C13H19NO3/c1-10-6-5-7-11(12(10)14)13(16)17-9-4-2-3-8-15/h5-7,15H,2-4,8-9,14H2,1H3
InChIKeyIUVUCOONVUKHOV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.90
Rot. Bonds6

About 5-hydroxypentyl 2-amino-3-methylbenzoate

5-hydroxypentyl 2-amino-3-methylbenzoate (PubChem CID 62229599) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-hydroxypentyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name5-hydroxypentyl 2-amino-3-methylbenzoate
PubChem CID62229599
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-hydroxypentyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCCCCO)c1N
InChIInChI=1S/C13H19NO3/c1-10-6-5-7-11(12(10)14)13(16)17-9-4-2-3-8-15/h5-7,15H,2-4,8-9,14H2,1H3
InChIKeyIUVUCOONVUKHOV-UHFFFAOYSA-N
XLogP1.90
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
tridecyl 2-methylbenzoate
CID 530568
2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
bromo 2-amino-3-methylbenzoate
CID 174426723
nonyl 2-amino-3-chlorobenzoate
CID 115547766

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 2-amino-3-methylbenzoate?
The IUPAC name of 5-hydroxypentyl 2-amino-3-methylbenzoate (CID 62229599) is 5-hydroxypentyl 2-amino-3-methylbenzoate.
What is the SMILES notation for 5-hydroxypentyl 2-amino-3-methylbenzoate?
The canonical SMILES for 5-hydroxypentyl 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCCCCCO)c1N.
What is the InChIKey of 5-hydroxypentyl 2-amino-3-methylbenzoate?
The InChIKey is IUVUCOONVUKHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-6-5-7-11(12(10)14)13(16)17-9-4-2-3-8-15/h5-7,15H,2-4,8-9,14H2,1H3.
What are the key properties of 5-hydroxypentyl 2-amino-3-methylbenzoate?
5-hydroxypentyl 2-amino-3-methylbenzoate has a molecular weight of 237.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 62229599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).