benzyl 2,6-diaminohexanoate;hydrochloride

C13H21ClN2O2 — CID 67841130

IUPACbenzyl 2,6-diaminohexanoate;hydrochloride
SMILESCl.NCCCCC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H20N2O2.ClH/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10,14-15H2;1H
InChIKeyUTIDUKNVOZWXNA-UHFFFAOYSA-N
MW272.78 g/mol
LogP1.61
Rot. Bonds7

About benzyl 2,6-diaminohexanoate;hydrochloride

benzyl 2,6-diaminohexanoate;hydrochloride (PubChem CID 67841130) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is benzyl 2,6-diaminohexanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2,6-diaminohexanoate;hydrochloride
PubChem CID67841130
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Namebenzyl 2,6-diaminohexanoate;hydrochloride
SMILESCl.NCCCCC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H20N2O2.ClH/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10,14-15H2;1H
InChIKeyUTIDUKNVOZWXNA-UHFFFAOYSA-N
XLogP1.61
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 51.61
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

benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl (2S)-2,6-diamino-8,8,8-trifluoro-7-oxooctanoate;hydrochloride
CID 69483469
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl 2-amino-4-iodobutanoate
CID 141050594
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl N-(2,5-diaminopentanoyl)carbamate
CID 67793567

Frequently Asked Questions

What is the IUPAC name of benzyl 2,6-diaminohexanoate;hydrochloride?
The IUPAC name of benzyl 2,6-diaminohexanoate;hydrochloride (CID 67841130) is benzyl 2,6-diaminohexanoate;hydrochloride.
What is the SMILES notation for benzyl 2,6-diaminohexanoate;hydrochloride?
The canonical SMILES for benzyl 2,6-diaminohexanoate;hydrochloride is Cl.NCCCCC(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,6-diaminohexanoate;hydrochloride?
The InChIKey is UTIDUKNVOZWXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.ClH/c14-9-5-4-8-12(15)13(16)17-10-11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10,14-15H2;1H.
What are the key properties of benzyl 2,6-diaminohexanoate;hydrochloride?
benzyl 2,6-diaminohexanoate;hydrochloride has a molecular weight of 272.78 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,6-diaminohexanoate;hydrochloride is sourced from PubChem (CID 67841130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).