bis(butan-1-amine);hydroxy dihydrogen phosphate

C8H25N2O5P — CID 174682750

IUPACbis(butan-1-amine);hydroxy dihydrogen phosphate
SMILESCCCCN.CCCCN.O=P(O)(O)OO
InChIInChI=1S/2C4H11N.H3O5P/c2*1-2-3-4-5;1-5-6(2,3)4/h2*2-5H2,1H3;1H,(H2,2,3,4)
InChIKeyYDEQEXBNMJJVBO-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.06
Rot. Bonds5

About bis(butan-1-amine);hydroxy dihydrogen phosphate

bis(butan-1-amine);hydroxy dihydrogen phosphate (PubChem CID 174682750) has the molecular formula C8H25N2O5P and a molecular weight of 260.27 g/mol. Its IUPAC name is bis(butan-1-amine);hydroxy dihydrogen phosphate.

Molecular Properties

Compound Namebis(butan-1-amine);hydroxy dihydrogen phosphate
PubChem CID174682750
Molecular FormulaC8H25N2O5P
Molecular Weight260.27 g/mol
Exact Mass260.15
IUPAC Namebis(butan-1-amine);hydroxy dihydrogen phosphate
SMILESCCCCN.CCCCN.O=P(O)(O)OO
InChIInChI=1S/2C4H11N.H3O5P/c2*1-2-3-4-5;1-5-6(2,3)4/h2*2-5H2,1H3;1H,(H2,2,3,4)
InChIKeyYDEQEXBNMJJVBO-UHFFFAOYSA-N
XLogP1.06
TPSA139.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(butan-1-amine);hydroxy dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexakis(decane);hydroxy dihydrogen phosphate
CID 173398841
aminomethyl(methyl)phosphinic acid;butan-1-amine
CID 139413899
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
fluorophosphonic acid;pentan-1-amine
CID 174849485
CID 159237160
CID 159237160
butan-1-amine;hydroxy(oxo)phosphanium
CID 173106427
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
decane;phosphono dihydrogen phosphate
CID 157375636
tris(butan-1-amine);methylsilane
CID 161377074
hydroxy dihydrogen phosphate;vanadium
CID 173088443

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-amine);hydroxy dihydrogen phosphate?
The IUPAC name of bis(butan-1-amine);hydroxy dihydrogen phosphate (CID 174682750) is bis(butan-1-amine);hydroxy dihydrogen phosphate.
What is the SMILES notation for bis(butan-1-amine);hydroxy dihydrogen phosphate?
The canonical SMILES for bis(butan-1-amine);hydroxy dihydrogen phosphate is CCCCN.CCCCN.O=P(O)(O)OO.
What is the InChIKey of bis(butan-1-amine);hydroxy dihydrogen phosphate?
The InChIKey is YDEQEXBNMJJVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11N.H3O5P/c2*1-2-3-4-5;1-5-6(2,3)4/h2*2-5H2,1H3;1H,(H2,2,3,4).
What are the key properties of bis(butan-1-amine);hydroxy dihydrogen phosphate?
bis(butan-1-amine);hydroxy dihydrogen phosphate has a molecular weight of 260.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-amine);hydroxy dihydrogen phosphate is sourced from PubChem (CID 174682750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).