hexyl 3-(aminomethyl)benzoate

C14H21NO2 — CID 61302496

IUPAChexyl 3-(aminomethyl)benzoate
SMILESCCCCCCOC(=O)c1cccc(CN)c1
InChIInChI=1S/C14H21NO2/c1-2-3-4-5-9-17-14(16)13-8-6-7-12(10-13)11-15/h6-8,10H,2-5,9,11,15H2,1H3
InChIKeyRZUMYDQVTIXGDU-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.88
Rot. Bonds7

About hexyl 3-(aminomethyl)benzoate

hexyl 3-(aminomethyl)benzoate (PubChem CID 61302496) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is hexyl 3-(aminomethyl)benzoate.

Molecular Properties

Compound Namehexyl 3-(aminomethyl)benzoate
PubChem CID61302496
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namehexyl 3-(aminomethyl)benzoate
SMILESCCCCCCOC(=O)c1cccc(CN)c1
InChIInChI=1S/C14H21NO2/c1-2-3-4-5-9-17-14(16)13-8-6-7-12(10-13)11-15/h6-8,10H,2-5,9,11,15H2,1H3
InChIKeyRZUMYDQVTIXGDU-UHFFFAOYSA-N
XLogP2.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
tetradecyl 3-aminobenzoate
CID 139931873
heptadecyl 3-methylbenzoate
CID 530478
2-decoxyethyl 3-butylbenzoate
CID 140608717
ethyl 3-(aminomethyl)benzoate
CID 15079215
octyl 3-chlorobenzoate
CID 527808
heptadecyl 3-fluorobenzoate
CID 588123
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(aminomethyl)benzoate?
The IUPAC name of hexyl 3-(aminomethyl)benzoate (CID 61302496) is hexyl 3-(aminomethyl)benzoate.
What is the SMILES notation for hexyl 3-(aminomethyl)benzoate?
The canonical SMILES for hexyl 3-(aminomethyl)benzoate is CCCCCCOC(=O)c1cccc(CN)c1.
What is the InChIKey of hexyl 3-(aminomethyl)benzoate?
The InChIKey is RZUMYDQVTIXGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-4-5-9-17-14(16)13-8-6-7-12(10-13)11-15/h6-8,10H,2-5,9,11,15H2,1H3.
What are the key properties of hexyl 3-(aminomethyl)benzoate?
hexyl 3-(aminomethyl)benzoate has a molecular weight of 235.33 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(aminomethyl)benzoate is sourced from PubChem (CID 61302496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).