butyl 3-(3-hydroxypropylamino)benzoate

C14H21NO3 — CID 82096520

IUPACbutyl 3-(3-hydroxypropylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NCCCO)c1
InChIInChI=1S/C14H21NO3/c1-2-3-10-18-14(17)12-6-4-7-13(11-12)15-8-5-9-16/h4,6-7,11,15-16H,2-3,5,8-10H2,1H3
InChIKeyOGJHBUIVRQUKAV-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.44
Rot. Bonds8

About butyl 3-(3-hydroxypropylamino)benzoate

butyl 3-(3-hydroxypropylamino)benzoate (PubChem CID 82096520) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is butyl 3-(3-hydroxypropylamino)benzoate.

Molecular Properties

Compound Namebutyl 3-(3-hydroxypropylamino)benzoate
PubChem CID82096520
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namebutyl 3-(3-hydroxypropylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NCCCO)c1
InChIInChI=1S/C14H21NO3/c1-2-3-10-18-14(17)12-6-4-7-13(11-12)15-8-5-9-16/h4,6-7,11,15-16H,2-3,5,8-10H2,1H3
InChIKeyOGJHBUIVRQUKAV-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-aminobutylamino)benzoate
CID 117097372
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-carbamoylbenzoate
CID 112725414
propyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096552
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
butyl 3-(2-aminoethylsulfamoylamino)benzoate
CID 84761011
3-anilinopropyl 3-butan-2-ylbenzoate
CID 175424890
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-hydroxypropylamino)benzoate?
The IUPAC name of butyl 3-(3-hydroxypropylamino)benzoate (CID 82096520) is butyl 3-(3-hydroxypropylamino)benzoate.
What is the SMILES notation for butyl 3-(3-hydroxypropylamino)benzoate?
The canonical SMILES for butyl 3-(3-hydroxypropylamino)benzoate is CCCCOC(=O)c1cccc(NCCCO)c1.
What is the InChIKey of butyl 3-(3-hydroxypropylamino)benzoate?
The InChIKey is OGJHBUIVRQUKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-10-18-14(17)12-6-4-7-13(11-12)15-8-5-9-16/h4,6-7,11,15-16H,2-3,5,8-10H2,1H3.
What are the key properties of butyl 3-(3-hydroxypropylamino)benzoate?
butyl 3-(3-hydroxypropylamino)benzoate has a molecular weight of 251.33 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-hydroxypropylamino)benzoate is sourced from PubChem (CID 82096520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).