[amino(3-aminopropyl)amino]methylboronic acid;ethane

C6H20BN3O2 — CID 144561828

IUPAC[amino(3-aminopropyl)amino]methylboronic acid;ethane
SMILESCC.NCCCN(N)CB(O)O
InChIInChI=1S/C4H14BN3O2.C2H6/c6-2-1-3-8(7)4-5(9)10;1-2/h9-10H,1-4,6-7H2;1-2H3
InChIKeySIUHMPNBYBVPAR-UHFFFAOYSA-N
MW177.06 g/mol
LogP-1.45
Rot. Bonds5

About [amino(3-aminopropyl)amino]methylboronic acid;ethane

[amino(3-aminopropyl)amino]methylboronic acid;ethane (PubChem CID 144561828) has the molecular formula C6H20BN3O2 and a molecular weight of 177.06 g/mol. Its IUPAC name is [amino(3-aminopropyl)amino]methylboronic acid;ethane.

Molecular Properties

Compound Name[amino(3-aminopropyl)amino]methylboronic acid;ethane
PubChem CID144561828
Molecular FormulaC6H20BN3O2
Molecular Weight177.06 g/mol
Exact Mass177.16
IUPAC Name[amino(3-aminopropyl)amino]methylboronic acid;ethane
SMILESCC.NCCCN(N)CB(O)O
InChIInChI=1S/C4H14BN3O2.C2H6/c6-2-1-3-8(7)4-5(9)10;1-2/h9-10H,1-4,6-7H2;1-2H3
InChIKeySIUHMPNBYBVPAR-UHFFFAOYSA-N
XLogP-1.45
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.06
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-aminopropyl(methyl)amino]methylboronic acid
CID 158538018
3-[amino(propyl)amino]propan-1-amine
CID 174913474
N'-[2-[amino(ethyl)amino]ethyl]-N'-(3-aminopropyl)propane-1,3-diamine
CID 88793333
5-[amino(ethyl)amino]pentan-1-amine
CID 20669758
N,N-bis(3-aminopropyl)-N'-[3-[bis(3-aminopropyl)amino]propyl]-N'-[3-[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]butyl]amino]propyl]butane-1,4-diamine
CID 118403322
methane;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine
CID 158129365
N,N,N',N'-tetrakis(3-aminopropyl)decane-1,10-diamine
CID 87383613
2-[bis(3-aminopropyl)amino]ethanol
CID 19359070
N',N'-dibutylpropane-1,3-diamine;ethane
CID 170746351
N',N'-bis(2-bromoethyl)propane-1,3-diamine;dihydrobromide
CID 170557636
1-[bis(3-aminopropyl)amino]propan-2-ol
CID 88627199
N'-(2-aminoethyl)-N'-ethylpropane-1,3-diamine
CID 55289486

Frequently Asked Questions

What is the IUPAC name of [amino(3-aminopropyl)amino]methylboronic acid;ethane?
The IUPAC name of [amino(3-aminopropyl)amino]methylboronic acid;ethane (CID 144561828) is [amino(3-aminopropyl)amino]methylboronic acid;ethane.
What is the SMILES notation for [amino(3-aminopropyl)amino]methylboronic acid;ethane?
The canonical SMILES for [amino(3-aminopropyl)amino]methylboronic acid;ethane is CC.NCCCN(N)CB(O)O.
What is the InChIKey of [amino(3-aminopropyl)amino]methylboronic acid;ethane?
The InChIKey is SIUHMPNBYBVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H14BN3O2.C2H6/c6-2-1-3-8(7)4-5(9)10;1-2/h9-10H,1-4,6-7H2;1-2H3.
What are the key properties of [amino(3-aminopropyl)amino]methylboronic acid;ethane?
[amino(3-aminopropyl)amino]methylboronic acid;ethane has a molecular weight of 177.06 g/mol, XLogP of -1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(3-aminopropyl)amino]methylboronic acid;ethane is sourced from PubChem (CID 144561828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).