6-hydroxyhexyl 2-amino-3-methylbenzoate

C14H21NO3 — CID 103925149

IUPAC6-hydroxyhexyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCCCCCO)c1N
InChIInChI=1S/C14H21NO3/c1-11-7-6-8-12(13(11)15)14(17)18-10-5-3-2-4-9-16/h6-8,16H,2-5,9-10,15H2,1H3
InChIKeyHQPDJNIQLPRJDP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds7

About 6-hydroxyhexyl 2-amino-3-methylbenzoate

6-hydroxyhexyl 2-amino-3-methylbenzoate (PubChem CID 103925149) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-hydroxyhexyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name6-hydroxyhexyl 2-amino-3-methylbenzoate
PubChem CID103925149
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name6-hydroxyhexyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCCCCCO)c1N
InChIInChI=1S/C14H21NO3/c1-11-7-6-8-12(13(11)15)14(17)18-10-5-3-2-4-9-16/h6-8,16H,2-5,9-10,15H2,1H3
InChIKeyHQPDJNIQLPRJDP-UHFFFAOYSA-N
XLogP2.29
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.29
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

5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
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 6-hydroxyhexyl 2-amino-3-methylbenzoate?
The IUPAC name of 6-hydroxyhexyl 2-amino-3-methylbenzoate (CID 103925149) is 6-hydroxyhexyl 2-amino-3-methylbenzoate.
What is the SMILES notation for 6-hydroxyhexyl 2-amino-3-methylbenzoate?
The canonical SMILES for 6-hydroxyhexyl 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCCCCCCO)c1N.
What is the InChIKey of 6-hydroxyhexyl 2-amino-3-methylbenzoate?
The InChIKey is HQPDJNIQLPRJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-7-6-8-12(13(11)15)14(17)18-10-5-3-2-4-9-16/h6-8,16H,2-5,9-10,15H2,1H3.
What are the key properties of 6-hydroxyhexyl 2-amino-3-methylbenzoate?
6-hydroxyhexyl 2-amino-3-methylbenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 103925149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).