2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid

C14H16Cl5NO2 — CID 11350309

IUPAC2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid
SMILESCCC(Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)CC(CN)C(=O)O
InChIInChI=1S/C14H16Cl5NO2/c1-2-6(3-7(5-20)14(21)22)4-8-9(15)11(17)13(19)12(18)10(8)16/h6-7H,2-5,20H2,1H3,(H,21,22)
InChIKeyISTVYEKIPMOZBC-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.57
Rot. Bonds7

About 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid

2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid (PubChem CID 11350309) has the molecular formula C14H16Cl5NO2 and a molecular weight of 407.55 g/mol. Its IUPAC name is 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid
PubChem CID11350309
Molecular FormulaC14H16Cl5NO2
Molecular Weight407.55 g/mol
Exact Mass404.96
IUPAC Name2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid
SMILESCCC(Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)CC(CN)C(=O)O
InChIInChI=1S/C14H16Cl5NO2/c1-2-6(3-7(5-20)14(21)22)4-8-9(15)11(17)13(19)12(18)10(8)16/h6-7H,2-5,20H2,1H3,(H,21,22)
InChIKeyISTVYEKIPMOZBC-UHFFFAOYSA-N
XLogP5.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid (CID 11350309) is 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid is CCC(Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid?
The InChIKey is ISTVYEKIPMOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl5NO2/c1-2-6(3-7(5-20)14(21)22)4-8-9(15)11(17)13(19)12(18)10(8)16/h6-7H,2-5,20H2,1H3,(H,21,22).
What are the key properties of 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid?
2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid has a molecular weight of 407.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-[(2,3,4,5,6-pentachlorophenyl)methyl]hexanoic acid is sourced from PubChem (CID 11350309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).