butyl 2,7-diaminoheptanoate;hydrochloride

C11H25ClN2O2 — CID 87990912

IUPACbutyl 2,7-diaminoheptanoate;hydrochloride
SMILESCCCCOC(=O)C(N)CCCCCN.Cl
InChIInChI=1S/C11H24N2O2.ClH/c1-2-3-9-15-11(14)10(13)7-5-4-6-8-12;/h10H,2-9,12-13H2,1H3;1H
InChIKeyIQNWNUPUEXLHGY-UHFFFAOYSA-N
MW252.79 g/mol
LogP1.60
Rot. Bonds9

About butyl 2,7-diaminoheptanoate;hydrochloride

butyl 2,7-diaminoheptanoate;hydrochloride (PubChem CID 87990912) has the molecular formula C11H25ClN2O2 and a molecular weight of 252.79 g/mol. Its IUPAC name is butyl 2,7-diaminoheptanoate;hydrochloride.

Molecular Properties

Compound Namebutyl 2,7-diaminoheptanoate;hydrochloride
PubChem CID87990912
Molecular FormulaC11H25ClN2O2
Molecular Weight252.79 g/mol
Exact Mass252.16
IUPAC Namebutyl 2,7-diaminoheptanoate;hydrochloride
SMILESCCCCOC(=O)C(N)CCCCCN.Cl
InChIInChI=1S/C11H24N2O2.ClH/c1-2-3-9-15-11(14)10(13)7-5-4-6-8-12;/h10H,2-9,12-13H2,1H3;1H
InChIKeyIQNWNUPUEXLHGY-UHFFFAOYSA-N
XLogP1.60
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 51.60
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

octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
dodecyl 2-aminododecanoate
CID 175586127
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
hexadecyl (2S)-2-aminohexanoate
CID 10808138
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
3-methylbutyl 2,6-diaminohexanoate
CID 142497422
heptyl (2R)-2-aminopentanoate
CID 107565724

Frequently Asked Questions

What is the IUPAC name of butyl 2,7-diaminoheptanoate;hydrochloride?
The IUPAC name of butyl 2,7-diaminoheptanoate;hydrochloride (CID 87990912) is butyl 2,7-diaminoheptanoate;hydrochloride.
What is the SMILES notation for butyl 2,7-diaminoheptanoate;hydrochloride?
The canonical SMILES for butyl 2,7-diaminoheptanoate;hydrochloride is CCCCOC(=O)C(N)CCCCCN.Cl.
What is the InChIKey of butyl 2,7-diaminoheptanoate;hydrochloride?
The InChIKey is IQNWNUPUEXLHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2.ClH/c1-2-3-9-15-11(14)10(13)7-5-4-6-8-12;/h10H,2-9,12-13H2,1H3;1H.
What are the key properties of butyl 2,7-diaminoheptanoate;hydrochloride?
butyl 2,7-diaminoheptanoate;hydrochloride has a molecular weight of 252.79 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,7-diaminoheptanoate;hydrochloride is sourced from PubChem (CID 87990912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).