[3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid

C13H24ClN2O4P2+ — CID 162053853

IUPAC[3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid
SMILESCP(=O)(O)CCCN.NC(CC[P+](=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClNO2P.C4H12NO2P/c10-8-3-1-7(2-4-8)9(11)5-6-14(12)13;1-8(6,7)4-2-3-5/h1-4,9H,5-6,11H2;2-5H2,1H3,(H,6,7)/p+1
InChIKeyRVPDZPMEYHERQF-UHFFFAOYSA-O
MW369.75 g/mol
LogP2.70
Rot. Bonds7

About [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid

[3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid (PubChem CID 162053853) has the molecular formula C13H24ClN2O4P2+ and a molecular weight of 369.75 g/mol. Its IUPAC name is [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid.

Molecular Properties

Compound Name[3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid
PubChem CID162053853
Molecular FormulaC13H24ClN2O4P2+
Molecular Weight369.75 g/mol
Exact Mass369.09
IUPAC Name[3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid
SMILESCP(=O)(O)CCCN.NC(CC[P+](=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClNO2P.C4H12NO2P/c10-8-3-1-7(2-4-8)9(11)5-6-14(12)13;1-8(6,7)4-2-3-5/h1-4,9H,5-6,11H2;2-5H2,1H3,(H,6,7)/p+1
InChIKeyRVPDZPMEYHERQF-UHFFFAOYSA-O
XLogP2.70
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.75
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-4-methoxybutan-1-amine
CID 62607559
3-amino-3-(4-chlorophenyl)propan-1-ol
CID 17039435
1-(4-chlorophenyl)-3-methoxypropan-1-amine;hydrochloride
CID 71756127
[2-amino-1-(4-chlorophenyl)ethyl]phosphonic acid
CID 10513936
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
4-[(1S)-1,3-diaminopropyl]phenol
CID 130913331
(2R)-2-amino-2-(4-chlorophenyl)ethanol;hydrochloride
CID 67033243
(3S)-3-amino-3-(4-chlorophenyl)propanamide
CID 29060060
1-(4-chlorophenyl)-N'-[(4-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 62644202
N-[4-[(1S)-1,4-diaminobutyl]phenyl]acetamide
CID 171226174
(1R)-3-azido-1-(4-chlorophenyl)propan-1-amine
CID 140626433
(1S)-1-(4-chlorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 28814207

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid?
The IUPAC name of [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid (CID 162053853) is [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid.
What is the SMILES notation for [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid?
The canonical SMILES for [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid is CP(=O)(O)CCCN.NC(CC[P+](=O)O)c1ccc(Cl)cc1.
What is the InChIKey of [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid?
The InChIKey is RVPDZPMEYHERQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11ClNO2P.C4H12NO2P/c10-8-3-1-7(2-4-8)9(11)5-6-14(12)13;1-8(6,7)4-2-3-5/h1-4,9H,5-6,11H2;2-5H2,1H3,(H,6,7)/p+1.
What are the key properties of [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid?
[3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid has a molecular weight of 369.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(4-chlorophenyl)propyl]-hydroxy-oxophosphanium;3-aminopropyl(methyl)phosphinic acid is sourced from PubChem (CID 162053853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).