benzyl 6-aminohexanoate;hydrochloride

C13H20ClNO2 — CID 67401791

IUPACbenzyl 6-aminohexanoate;hydrochloride
SMILESCl.NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2.ClH/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11,14H2;1H
InChIKeyASOOREZHFIOQKM-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.67
Rot. Bonds7

About benzyl 6-aminohexanoate;hydrochloride

benzyl 6-aminohexanoate;hydrochloride (PubChem CID 67401791) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is benzyl 6-aminohexanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 6-aminohexanoate;hydrochloride
PubChem CID67401791
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Namebenzyl 6-aminohexanoate;hydrochloride
SMILESCl.NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2.ClH/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11,14H2;1H
InChIKeyASOOREZHFIOQKM-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.67
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

benzyl 4-aminobutanoate;hydrochloride
CID 18707498
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate
CID 159144991
benzyl 4-phenylbutanoate
CID 11961623

Frequently Asked Questions

What is the IUPAC name of benzyl 6-aminohexanoate;hydrochloride?
The IUPAC name of benzyl 6-aminohexanoate;hydrochloride (CID 67401791) is benzyl 6-aminohexanoate;hydrochloride.
What is the SMILES notation for benzyl 6-aminohexanoate;hydrochloride?
The canonical SMILES for benzyl 6-aminohexanoate;hydrochloride is Cl.NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-aminohexanoate;hydrochloride?
The InChIKey is ASOOREZHFIOQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11,14H2;1H.
What are the key properties of benzyl 6-aminohexanoate;hydrochloride?
benzyl 6-aminohexanoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-aminohexanoate;hydrochloride is sourced from PubChem (CID 67401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).