[1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid

C8H20N3O3P — CID 127053163

IUPAC[1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid
SMILESNC(CNCC1CCNCC1)P(=O)(O)O
InChIInChI=1S/C8H20N3O3P/c9-8(15(12,13)14)6-11-5-7-1-3-10-4-2-7/h7-8,10-11H,1-6,9H2,(H2,12,13,14)
InChIKeyURLVWQSQTPWELN-UHFFFAOYSA-N
MW237.24 g/mol
LogP-0.96
Rot. Bonds5

About [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid

[1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid (PubChem CID 127053163) has the molecular formula C8H20N3O3P and a molecular weight of 237.24 g/mol. Its IUPAC name is [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid
PubChem CID127053163
Molecular FormulaC8H20N3O3P
Molecular Weight237.24 g/mol
Exact Mass237.12
IUPAC Name[1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid
SMILESNC(CNCC1CCNCC1)P(=O)(O)O
InChIInChI=1S/C8H20N3O3P/c9-8(15(12,13)14)6-11-5-7-1-3-10-4-2-7/h7-8,10-11H,1-6,9H2,(H2,12,13,14)
InChIKeyURLVWQSQTPWELN-UHFFFAOYSA-N
XLogP-0.96
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(piperidin-4-ylmethyl)-2-propan-2-ylbutan-1-amine
CID 102904206
N-(chloromethyl)-1-piperidin-4-ylmethanamine
CID 134365297
2-(piperidin-4-ylmethylamino)acetic acid
CID 67168932
2-methoxyethyl N-(piperidin-4-ylmethyl)carbamate
CID 145158678
2-amino-3-[(2-piperidin-4-ylacetyl)amino]propanoic acid
CID 67154253
2-amino-3-piperidin-4-ylpropanal
CID 22642524
N-(oxolan-3-ylmethyl)-1-piperidin-4-ylmethanamine
CID 62825418
tert-butyl N-[4-(piperidin-4-ylmethylamino)butan-2-yl]carbamate
CID 107246993
N-methyl-2-(piperidin-4-ylmethylamino)acetamide
CID 79708074
4-[(sulfamoylamino)methyl]piperidine
CID 24703134
N-ethyl-N'-(piperidin-4-ylmethyl)ethane-1,2-diamine
CID 83962890
(2S)-2-amino-5-oxo-5-(piperidin-4-ylmethylamino)pentanoic acid
CID 67154306

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid?
The IUPAC name of [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid (CID 127053163) is [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid.
What is the SMILES notation for [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid?
The canonical SMILES for [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid is NC(CNCC1CCNCC1)P(=O)(O)O.
What is the InChIKey of [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid?
The InChIKey is URLVWQSQTPWELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N3O3P/c9-8(15(12,13)14)6-11-5-7-1-3-10-4-2-7/h7-8,10-11H,1-6,9H2,(H2,12,13,14).
What are the key properties of [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid?
[1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid has a molecular weight of 237.24 g/mol, XLogP of -0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(piperidin-4-ylmethylamino)ethyl]phosphonic acid is sourced from PubChem (CID 127053163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).