butylboronic acid;(6S)-heptane-1,6-diamine

C11H29BN2O2 — CID 145219482

IUPACbutylboronic acid;(6S)-heptane-1,6-diamine
SMILESCCCCB(O)O.C[C@H](N)CCCCCN
InChIInChI=1S/C7H18N2.C4H11BO2/c1-7(9)5-3-2-4-6-8;1-2-3-4-5(6)7/h7H,2-6,8-9H2,1H3;6-7H,2-4H2,1H3/t7-;/m0./s1
InChIKeyZYKCHKVEIOZVOZ-FJXQXJEOSA-N
MW232.18 g/mol
LogP1.11
Rot. Bonds8

About butylboronic acid;(6S)-heptane-1,6-diamine

butylboronic acid;(6S)-heptane-1,6-diamine (PubChem CID 145219482) has the molecular formula C11H29BN2O2 and a molecular weight of 232.18 g/mol. Its IUPAC name is butylboronic acid;(6S)-heptane-1,6-diamine.

Molecular Properties

Compound Namebutylboronic acid;(6S)-heptane-1,6-diamine
PubChem CID145219482
Molecular FormulaC11H29BN2O2
Molecular Weight232.18 g/mol
Exact Mass232.23
IUPAC Namebutylboronic acid;(6S)-heptane-1,6-diamine
SMILESCCCCB(O)O.C[C@H](N)CCCCCN
InChIInChI=1S/C7H18N2.C4H11BO2/c1-7(9)5-3-2-4-6-8;1-2-3-4-5(6)7/h7H,2-6,8-9H2,1H3;6-7H,2-4H2,1H3/t7-;/m0./s1
InChIKeyZYKCHKVEIOZVOZ-FJXQXJEOSA-N
XLogP1.11
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dodecan-1-amine;dodecan-2-amine
CID 88815564
(8S)-nonane-1,8-diamine
CID 87205838
decane-1,9-diamine
CID 23448369
undecane-1,10-diamine
CID 140782210
(2S)-tetradecan-2-amine
CID 25021238
(2S)-tridecan-2-amine
CID 24884182
(2S)-nonadecan-2-amine
CID 94864909
tetradecan-2-amine;hydrobromide
CID 175070931
dodecan-2-amine;hydrochloride
CID 86195878
nonadecane-2,14-diamine
CID 89095951
nonadecane-1,13-diamine
CID 102135569
undecane-1,6-diamine
CID 18419788

Frequently Asked Questions

What is the IUPAC name of butylboronic acid;(6S)-heptane-1,6-diamine?
The IUPAC name of butylboronic acid;(6S)-heptane-1,6-diamine (CID 145219482) is butylboronic acid;(6S)-heptane-1,6-diamine.
What is the SMILES notation for butylboronic acid;(6S)-heptane-1,6-diamine?
The canonical SMILES for butylboronic acid;(6S)-heptane-1,6-diamine is CCCCB(O)O.C[C@H](N)CCCCCN.
What is the InChIKey of butylboronic acid;(6S)-heptane-1,6-diamine?
The InChIKey is ZYKCHKVEIOZVOZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C7H18N2.C4H11BO2/c1-7(9)5-3-2-4-6-8;1-2-3-4-5(6)7/h7H,2-6,8-9H2,1H3;6-7H,2-4H2,1H3/t7-;/m0./s1.
What are the key properties of butylboronic acid;(6S)-heptane-1,6-diamine?
butylboronic acid;(6S)-heptane-1,6-diamine has a molecular weight of 232.18 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylboronic acid;(6S)-heptane-1,6-diamine is sourced from PubChem (CID 145219482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).