butyl 4,6-diaminohexanoate

C10H22N2O2 — CID 87271987

IUPACbutyl 4,6-diaminohexanoate
SMILESCCCCOC(=O)CCC(N)CCN
InChIInChI=1S/C10H22N2O2/c1-2-3-8-14-10(13)5-4-9(12)6-7-11/h9H,2-8,11-12H2,1H3
InChIKeyVGCZPRQRNBBNRG-UHFFFAOYSA-N
MW202.30 g/mol
LogP0.79
Rot. Bonds8

About butyl 4,6-diaminohexanoate

butyl 4,6-diaminohexanoate (PubChem CID 87271987) has the molecular formula C10H22N2O2 and a molecular weight of 202.30 g/mol. Its IUPAC name is butyl 4,6-diaminohexanoate.

Molecular Properties

Compound Namebutyl 4,6-diaminohexanoate
PubChem CID87271987
Molecular FormulaC10H22N2O2
Molecular Weight202.30 g/mol
Exact Mass202.17
IUPAC Namebutyl 4,6-diaminohexanoate
SMILESCCCCOC(=O)CCC(N)CCN
InChIInChI=1S/C10H22N2O2/c1-2-3-8-14-10(13)5-4-9(12)6-7-11/h9H,2-8,11-12H2,1H3
InChIKeyVGCZPRQRNBBNRG-UHFFFAOYSA-N
XLogP0.79
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 50.79
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

4,7-diaminoheptyl undecanoate
CID 87299658
hexyl 6,11-diaminoundecanoate
CID 175415498
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
bis(4-aminodecyl) butanedioate
CID 175117757
butyl 7-aminoheptanoate
CID 20502898
ditetradecyl 2-aminopentanedioate
CID 14459260
dioctadecyl 2-aminopentanedioate
CID 10078023
5-butoxy-2-hydroxy-5-oxopentanoic acid
CID 174935037
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dibutyl 2-propylpentanedioate
CID 175323703
9-O-butyl 1-O-ethyl 2-aminononanedioate
CID 151090752

Frequently Asked Questions

What is the IUPAC name of butyl 4,6-diaminohexanoate?
The IUPAC name of butyl 4,6-diaminohexanoate (CID 87271987) is butyl 4,6-diaminohexanoate.
What is the SMILES notation for butyl 4,6-diaminohexanoate?
The canonical SMILES for butyl 4,6-diaminohexanoate is CCCCOC(=O)CCC(N)CCN.
What is the InChIKey of butyl 4,6-diaminohexanoate?
The InChIKey is VGCZPRQRNBBNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2/c1-2-3-8-14-10(13)5-4-9(12)6-7-11/h9H,2-8,11-12H2,1H3.
What are the key properties of butyl 4,6-diaminohexanoate?
butyl 4,6-diaminohexanoate has a molecular weight of 202.30 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,6-diaminohexanoate is sourced from PubChem (CID 87271987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).