1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane

C20H27ClNO2P — CID 142151731

IUPAC1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane
SMILESCC(=O)Cc1ccc(CCOc2ccc(P)cc2N)c(Cl)c1.CCC
InChIInChI=1S/C17H19ClNO2P.C3H8/c1-11(20)8-12-2-3-13(15(18)9-12)6-7-21-17-5-4-14(22)10-16(17)19;1-3-2/h2-5,9-10H,6-8,19,22H2,1H3;3H2,1-2H3
InChIKeyXZLMNKIELDGWJU-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.59
Rot. Bonds6

About 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane

1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane (PubChem CID 142151731) has the molecular formula C20H27ClNO2P and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane.

Molecular Properties

Compound Name1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane
PubChem CID142151731
Molecular FormulaC20H27ClNO2P
Molecular Weight379.87 g/mol
Exact Mass379.15
IUPAC Name1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane
SMILESCC(=O)Cc1ccc(CCOc2ccc(P)cc2N)c(Cl)c1.CCC
InChIInChI=1S/C17H19ClNO2P.C3H8/c1-11(20)8-12-2-3-13(15(18)9-12)6-7-21-17-5-4-14(22)10-16(17)19;1-3-2/h2-5,9-10H,6-8,19,22H2,1H3;3H2,1-2H3
InChIKeyXZLMNKIELDGWJU-UHFFFAOYSA-N
XLogP4.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one
CID 142151732
1-(3-amino-4-ethoxyphenyl)propan-2-one
CID 54371004
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
3-[2-(2,4-dichlorophenyl)ethoxy]-4-ethoxybenzoic acid
CID 22052399
1-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 118830154
1-[3-chloro-4-[(2-chloro-4-pyridinyl)oxy]phenyl]propan-2-one
CID 118200456
3-(3-amino-4-butoxyphenyl)propanoic acid
CID 82152584
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
CID 89027463
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
1-(3-phosphanylphenyl)propan-2-one
CID 142179381
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
CID 139659897

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane?
The IUPAC name of 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane (CID 142151731) is 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane.
What is the SMILES notation for 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane?
The canonical SMILES for 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane is CC(=O)Cc1ccc(CCOc2ccc(P)cc2N)c(Cl)c1.CCC.
What is the InChIKey of 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane?
The InChIKey is XZLMNKIELDGWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClNO2P.C3H8/c1-11(20)8-12-2-3-13(15(18)9-12)6-7-21-17-5-4-14(22)10-16(17)19;1-3-2/h2-5,9-10H,6-8,19,22H2,1H3;3H2,1-2H3.
What are the key properties of 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane?
1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane has a molecular weight of 379.87 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-amino-4-phosphanylphenoxy)ethyl]-3-chlorophenyl]propan-2-one;propane is sourced from PubChem (CID 142151731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).