3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium

C12H19NO3P+ — CID 123475670

IUPAC3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium
SMILESCC[P+](=O)OCCCc1ccc(N)c(OC)c1
InChIInChI=1S/C12H19NO3P/c1-3-17(14)16-8-4-5-10-6-7-11(13)12(9-10)15-2/h6-7,9H,3-5,8,13H2,1-2H3/q+1
InChIKeyWNDASGUTRXRYIY-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.99
Rot. Bonds7

About 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium

3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium (PubChem CID 123475670) has the molecular formula C12H19NO3P+ and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium.

Molecular Properties

Compound Name3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium
PubChem CID123475670
Molecular FormulaC12H19NO3P+
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium
SMILESCC[P+](=O)OCCCc1ccc(N)c(OC)c1
InChIInChI=1S/C12H19NO3P/c1-3-17(14)16-8-4-5-10-6-7-11(13)12(9-10)15-2/h6-7,9H,3-5,8,13H2,1-2H3/q+1
InChIKeyWNDASGUTRXRYIY-UHFFFAOYSA-N
XLogP2.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-2-methoxyaniline
CID 70551686
CID 90251753
CID 90251753
4-(2-aminoethyl)-2-methoxyaniline;dihydrochloride
CID 122360118
4-[2-(diethylamino)ethyl]-2-methoxyaniline
CID 89182820
2-(4-amino-3-methoxyphenyl)ethyl-ethylphosphinic acid
CID 67256217
(4-amino-3-methoxyphenyl)methanesulfinate
CID 89243185
4-[(4-amino-3-methoxyphenyl)methyl]-2,6-dimethoxyaniline
CID 22753068
(4-amino-3-methoxyphenyl)methanesulfinic acid
CID 89243186
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
(4-amino-3-methoxyphenyl)methyl-methylphosphinic acid
CID 67480322
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium?
The IUPAC name of 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium (CID 123475670) is 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium.
What is the SMILES notation for 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium?
The canonical SMILES for 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium is CC[P+](=O)OCCCc1ccc(N)c(OC)c1.
What is the InChIKey of 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium?
The InChIKey is WNDASGUTRXRYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3P/c1-3-17(14)16-8-4-5-10-6-7-11(13)12(9-10)15-2/h6-7,9H,3-5,8,13H2,1-2H3/q+1.
What are the key properties of 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium?
3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium has a molecular weight of 256.26 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyphenyl)propoxy-ethyl-oxophosphanium is sourced from PubChem (CID 123475670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).