(3-methoxyphenyl)methyl 6-aminohexanoate

C14H21NO3 — CID 61280031

IUPAC(3-methoxyphenyl)methyl 6-aminohexanoate
SMILESCOc1cccc(COC(=O)CCCCCN)c1
InChIInChI=1S/C14H21NO3/c1-17-13-7-5-6-12(10-13)11-18-14(16)8-3-2-4-9-15/h5-7,10H,2-4,8-9,11,15H2,1H3
InChIKeyPGACQMPMIVHGNP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.26
Rot. Bonds8

About (3-methoxyphenyl)methyl 6-aminohexanoate

(3-methoxyphenyl)methyl 6-aminohexanoate (PubChem CID 61280031) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 6-aminohexanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 6-aminohexanoate
PubChem CID61280031
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3-methoxyphenyl)methyl 6-aminohexanoate
SMILESCOc1cccc(COC(=O)CCCCCN)c1
InChIInChI=1S/C14H21NO3/c1-17-13-7-5-6-12(10-13)11-18-14(16)8-3-2-4-9-15/h5-7,10H,2-4,8-9,11,15H2,1H3
InChIKeyPGACQMPMIVHGNP-UHFFFAOYSA-N
XLogP2.26
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
(3-methoxyphenyl)methyl 2-[(2-amino-2-oxoethyl)amino]acetate
CID 107436906
methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
CID 100957488
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
CID 107825319

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 6-aminohexanoate?
The IUPAC name of (3-methoxyphenyl)methyl 6-aminohexanoate (CID 61280031) is (3-methoxyphenyl)methyl 6-aminohexanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 6-aminohexanoate?
The canonical SMILES for (3-methoxyphenyl)methyl 6-aminohexanoate is COc1cccc(COC(=O)CCCCCN)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 6-aminohexanoate?
The InChIKey is PGACQMPMIVHGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-17-13-7-5-6-12(10-13)11-18-14(16)8-3-2-4-9-15/h5-7,10H,2-4,8-9,11,15H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 6-aminohexanoate?
(3-methoxyphenyl)methyl 6-aminohexanoate has a molecular weight of 251.33 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 6-aminohexanoate is sourced from PubChem (CID 61280031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).