CID 162681421

C8H17BN2O2 — CID 162681421

IUPAC—
SMILES[B]NC(CCCCNCC)C(=O)O
InChIInChI=1S/C8H17BN2O2/c1-2-10-6-4-3-5-7(11-9)8(12)13/h7,10-11H,2-6H2,1H3,(H,12,13)
InChIKeyHEQAOODXGWJDBF-UHFFFAOYSA-N
MW184.05 g/mol
LogP-0.11
Rot. Bonds8

About CID 162681421

CID 162681421 (PubChem CID 162681421) has the molecular formula C8H17BN2O2 and a molecular weight of 184.05 g/mol.

Molecular Properties

Compound NameCID 162681421
PubChem CID162681421
Molecular FormulaC8H17BN2O2
Molecular Weight184.05 g/mol
Exact Mass184.14
IUPAC Name—
SMILES[B]NC(CCCCNCC)C(=O)O
InChIInChI=1S/C8H17BN2O2/c1-2-10-6-4-3-5-7(11-9)8(12)13/h7,10-11H,2-6H2,1H3,(H,12,13)
InChIKeyHEQAOODXGWJDBF-UHFFFAOYSA-N
XLogP-0.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.05
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3,7-bis(ethylamino)heptan-2-one
CID 143994128
4-(ethylamino)-2-methylbutanoic acid
CID 54099328
2-amino-5-(ethylamino)pentanoic acid
CID 4868762
(2R)-2-[3-(ethylamino)propanoylamino]hexanedioic acid
CID 114006779
2-(pentylamino)octanoic acid
CID 129188286
(2R)-6-acetamido-2-(ethylamino)hexanoic acid
CID 89026555
diethyl 2-[4-(ethylamino)butyl]propanedioate
CID 118595670
(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 175614156
10-(ethylamino)decanoic acid
CID 57308942
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
5-(ethylamino)pentan-2-ylcarbamic acid
CID 87840492
6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid
CID 65286188

Frequently Asked Questions

What is the IUPAC name of CID 162681421?
The IUPAC name of CID 162681421 (CID 162681421) is not available.
What is the SMILES notation for CID 162681421?
The canonical SMILES for CID 162681421 is [B]NC(CCCCNCC)C(=O)O.
What is the InChIKey of CID 162681421?
The InChIKey is HEQAOODXGWJDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BN2O2/c1-2-10-6-4-3-5-7(11-9)8(12)13/h7,10-11H,2-6H2,1H3,(H,12,13).
What are the key properties of CID 162681421?
CID 162681421 has a molecular weight of 184.05 g/mol, XLogP of -0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162681421 is sourced from PubChem (CID 162681421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).