aminomethylphosphonic acid;butane-1,4-diamine

C5H18N3O3P — CID 159694397

IUPACaminomethylphosphonic acid;butane-1,4-diamine
SMILESNCCCCN.NCP(=O)(O)O
InChIInChI=1S/C4H12N2.CH6NO3P/c5-3-1-2-4-6;2-1-6(3,4)5/h1-6H2;1-2H2,(H2,3,4,5)
InChIKeyMWVCHDMBXMUPBL-UHFFFAOYSA-N
MW199.19 g/mol
LogP-1.24
Rot. Bonds4

About aminomethylphosphonic acid;butane-1,4-diamine

aminomethylphosphonic acid;butane-1,4-diamine (PubChem CID 159694397) has the molecular formula C5H18N3O3P and a molecular weight of 199.19 g/mol. Its IUPAC name is aminomethylphosphonic acid;butane-1,4-diamine.

Molecular Properties

Compound Nameaminomethylphosphonic acid;butane-1,4-diamine
PubChem CID159694397
Molecular FormulaC5H18N3O3P
Molecular Weight199.19 g/mol
Exact Mass199.11
IUPAC Nameaminomethylphosphonic acid;butane-1,4-diamine
SMILESNCCCCN.NCP(=O)(O)O
InChIInChI=1S/C4H12N2.CH6NO3P/c5-3-1-2-4-6;2-1-6(3,4)5/h1-6H2;1-2H2,(H2,3,4,5)
InChIKeyMWVCHDMBXMUPBL-UHFFFAOYSA-N
XLogP-1.24
TPSA135.59 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aminomethylphosphonic acid;azane
CID 173452353
aminomethylphosphonic acid;hydrate
CID 172785575
pentane-1,5-diamine;phosphonomethylphosphonic acid
CID 20502841
4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
hexapotassium;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane;hexane-1,6-diamine;phosphonatomethylphosphonic acid;phosphonomethylphosphonic acid
CID 53487814
aminomethyl(methyl)phosphinic acid;butan-1-amine
CID 139413899
3-aminopropylphosphonic acid;dihydroxy(oxo)phosphanium
CID 88769819
fluorophosphonic acid;pentan-1-amine
CID 174849485
aminomethylphosphonic acid;methanesulfonic acid
CID 173452453

Frequently Asked Questions

What is the IUPAC name of aminomethylphosphonic acid;butane-1,4-diamine?
The IUPAC name of aminomethylphosphonic acid;butane-1,4-diamine (CID 159694397) is aminomethylphosphonic acid;butane-1,4-diamine.
What is the SMILES notation for aminomethylphosphonic acid;butane-1,4-diamine?
The canonical SMILES for aminomethylphosphonic acid;butane-1,4-diamine is NCCCCN.NCP(=O)(O)O.
What is the InChIKey of aminomethylphosphonic acid;butane-1,4-diamine?
The InChIKey is MWVCHDMBXMUPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.CH6NO3P/c5-3-1-2-4-6;2-1-6(3,4)5/h1-6H2;1-2H2,(H2,3,4,5).
What are the key properties of aminomethylphosphonic acid;butane-1,4-diamine?
aminomethylphosphonic acid;butane-1,4-diamine has a molecular weight of 199.19 g/mol, XLogP of -1.24, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylphosphonic acid;butane-1,4-diamine is sourced from PubChem (CID 159694397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).