benzyl 4-aminobutanoate;hydrochloride

C11H16ClNO2 — CID 18707498

IUPACbenzyl 4-aminobutanoate;hydrochloride
SMILESCl.NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C11H15NO2.ClH/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2;1H
InChIKeyRMWDQEXMBCJNFO-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.89
Rot. Bonds5

About benzyl 4-aminobutanoate;hydrochloride

benzyl 4-aminobutanoate;hydrochloride (PubChem CID 18707498) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is benzyl 4-aminobutanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-aminobutanoate;hydrochloride
PubChem CID18707498
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Namebenzyl 4-aminobutanoate;hydrochloride
SMILESCl.NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C11H15NO2.ClH/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2;1H
InChIKeyRMWDQEXMBCJNFO-UHFFFAOYSA-N
XLogP1.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 67401791
benzyl 4-phenylbutanoate
CID 11961623
26-oxo-26-phenylmethoxyhexacosanoic acid
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benzyl 5-hydroxypentanoate
CID 19788674
benzyl 2-aminoacetate;hydrochloride
CID 11701227
3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate
CID 159144991
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 5-aminooxypentanoate
CID 71521535
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822

Frequently Asked Questions

What is the IUPAC name of benzyl 4-aminobutanoate;hydrochloride?
The IUPAC name of benzyl 4-aminobutanoate;hydrochloride (CID 18707498) is benzyl 4-aminobutanoate;hydrochloride.
What is the SMILES notation for benzyl 4-aminobutanoate;hydrochloride?
The canonical SMILES for benzyl 4-aminobutanoate;hydrochloride is Cl.NCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-aminobutanoate;hydrochloride?
The InChIKey is RMWDQEXMBCJNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2;1H.
What are the key properties of benzyl 4-aminobutanoate;hydrochloride?
benzyl 4-aminobutanoate;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-aminobutanoate;hydrochloride is sourced from PubChem (CID 18707498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).